 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.24  23:45:16
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.000  0.591-  17 1.09  29 1.16
   2  0.500  0.500  0.539-  15 1.09  35 1.16
   3  0.000  0.000  0.487-  16 1.09  30 1.16
   4  0.500  0.500  0.504-  19 1.09  27 1.16
   5  0.000  0.000  0.522-  13 1.09  28 1.16
   6  0.000  0.000  0.556-  23 1.09  25 1.16
   7  0.500  0.500  0.608-  22 1.09  36 1.16
   8  0.000  0.000  0.452-  20 1.09  32 1.16
   9  0.500  0.500  0.574-  14 1.09  26 1.16
  10  0.000  0.000  0.417-  18 1.09  34 1.16
  11  0.500  0.500  0.435-  21 1.09  33 1.16
  12  0.500  0.500  0.469-  24 1.09  31 1.16
  13  0.000  0.000  0.531-   5 1.09
  14  0.500  0.500  0.583-   9 1.09
  15  0.500  0.500  0.548-   2 1.09
  16  0.000  0.000  0.496-   3 1.09
  17  0.000  0.000  0.600-   1 1.09
  18  0.000  0.000  0.426-  10 1.09
  19  0.500  0.500  0.513-   4 1.09
  20  0.000  0.000  0.461-   8 1.09
  21  0.500  0.500  0.444-  11 1.09
  22  0.500  0.500  0.617-   7 1.09
  23  0.000  0.000  0.565-   6 1.09
  24  0.500  0.500  0.478-  12 1.09
  25  0.000  0.000  0.547-   6 1.16
  26  0.500  0.500  0.564-   9 1.16
  27  0.500  0.500  0.495-   4 1.16
  28  0.000  0.000  0.512-   5 1.16
  29  0.000  0.000  0.582-   1 1.16
  30  0.000  0.000  0.477-   3 1.16
  31  0.500  0.500  0.460-  12 1.16
  32  0.000  0.000  0.443-   8 1.16
  33  0.500  0.500  0.425-  11 1.16
  34  0.000  0.000  0.408-  10 1.16
  35  0.500  0.500  0.529-   2 1.16
  36  0.500  0.500  0.599-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     5.5690107245
 COS(beta)  =    -0.0435139878
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.2767535955,   0.0000000000, -52.2727796546)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    2336.0478

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.591080150
     0.500000000  0.500000000  0.538962190
     0.000000000  0.000000000  0.486844231
     0.500000000  0.500000000  0.504216884
     0.000000000  0.000000000  0.521589537
     0.000000000  0.000000000  0.556334844
     0.500000000  0.500000000  0.608452803
     0.000000000  0.000000000  0.452098925
     0.500000000  0.500000000  0.573707497
     0.000000000  0.000000000  0.417353619
     0.500000000  0.500000000  0.434726272
     0.500000000  0.500000000  0.469471578
     0.000000000  0.000000000  0.530528422
     0.500000000  0.500000000  0.582646381
     0.500000000  0.500000000  0.547901075
     0.000000000  0.000000000  0.495783116
     0.000000000  0.000000000  0.600019035
     0.000000000  0.000000000  0.426292503
     0.500000000  0.500000000  0.513155769
     0.000000000  0.000000000  0.461037810
     0.500000000  0.500000000  0.443665156
     0.500000000  0.500000000  0.617391688
     0.000000000  0.000000000  0.565273728
     0.500000000  0.500000000  0.478410463
     0.000000000  0.000000000  0.546843616
     0.500000000  0.500000000  0.564216269
     0.500000000  0.500000000  0.494725656
     0.000000000  0.000000000  0.512098309
     0.000000000  0.000000000  0.581588922
     0.000000000  0.000000000  0.477353003
     0.500000000  0.500000000  0.459980350
     0.000000000  0.000000000  0.442607697
     0.500000000  0.500000000  0.425235044
     0.000000000  0.000000000  0.407862391
     0.500000000  0.500000000  0.529470962
     0.500000000  0.500000000  0.598961575

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36

----------------------------------------------------------------------------------------

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019130416     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019130416

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      4.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  29325
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1200
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2400
   support grid    NGXF=   192 NGYF=   96 NGZF= 2400
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.65 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.98 11.64298.94*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      64.89       437.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.608566  1.150024  5.038960  0.370353
  Thomas-Fermi vector in A             =   1.663443
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.59108015
   0.50000000  0.50000000  0.53896219
   0.00000000  0.00000000  0.48684423
   0.50000000  0.50000000  0.50421688
   0.00000000  0.00000000  0.52158954
   0.00000000  0.00000000  0.55633484
   0.50000000  0.50000000  0.60845280
   0.00000000  0.00000000  0.45209892
   0.50000000  0.50000000  0.57370750
   0.00000000  0.00000000  0.41735362
   0.50000000  0.50000000  0.43472627
   0.50000000  0.50000000  0.46947158
   0.00000000  0.00000000  0.53052842
   0.50000000  0.50000000  0.58264638
   0.50000000  0.50000000  0.54790108
   0.00000000  0.00000000  0.49578312
   0.00000000  0.00000000  0.60001903
   0.00000000  0.00000000  0.42629250
   0.50000000  0.50000000  0.51315577
   0.00000000  0.00000000  0.46103781
   0.50000000  0.50000000  0.44366516
   0.50000000  0.50000000  0.61739169
   0.00000000  0.00000000  0.56527373
   0.50000000  0.50000000  0.47841046
   0.00000000  0.00000000  0.54684362
   0.50000000  0.50000000  0.56421627
   0.50000000  0.50000000  0.49472566
   0.00000000  0.00000000  0.51209831
   0.00000000  0.00000000  0.58158892
   0.00000000  0.00000000  0.47735300
   0.50000000  0.50000000  0.45998035
   0.00000000  0.00000000  0.44260770
   0.50000000  0.50000000  0.42523504
   0.00000000  0.00000000  0.40786239
   0.50000000  0.50000000  0.52947096
   0.50000000  0.50000000  0.59896157
 
 position of ions in cartesian coordinates  (Angst):
 -65.29452065  0.00000000 30.89740243
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -51.00141170  2.37830226 26.35681808
 -57.61813998  0.00000000 27.26493495
 -61.45633032  0.00000000 29.08116869
 -62.51598270  2.37830226 31.80551930
 -49.94175932  0.00000000 23.63246748
 -58.67779236  2.37830226 29.98928556
 -46.10356898  0.00000000 21.81623374
 -43.32503103  2.37830226 22.72435061
 -47.16322136  2.37830226 24.54058435
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -55.82704882  2.37830226 28.64031218
 -54.76739644  0.00000000 25.91596157
 -66.28196744  0.00000000 31.36466279
 -47.09101578  0.00000000 22.28349409
 -51.98885849  2.37830226 26.82407844
 -50.92920611  0.00000000 24.09972783
 -44.31247782  2.37830226 23.19161096
 -63.50342949  2.37830226 32.27277965
 -62.44377711  0.00000000 29.54842905
 -48.15066816  2.37830226 25.00784470
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -64.24605847  0.00000000 30.40126956
 -52.73148747  0.00000000 24.95256835
 -46.11475919  2.37830226 24.04445148
 -48.89329714  0.00000000 23.13633461
 -42.27656885  2.37830226 22.22821774
 -45.05510681  0.00000000 21.32010087
 -53.79113985  2.37830226 27.67691895
 -61.46752052  2.37830226 31.30938643
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  143285
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  143268
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  143340
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  143201
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  143280
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  143279
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  143036
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  143131
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  143133

 maximum and minimum number of plane-waves per node :     35893    35722

 maximum number of plane-waves:    143340
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  298
   IXMIN=  -23   IYMIN=  -12   IZMIN= -298


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
     INWAV:  cpu time      5.0891: real time      5.1170
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =597
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 617895 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         1744 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.134
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x21

    FEWALD:  cpu time      0.0019: real time      0.0019


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      1.9744: real time      1.9857
    SETDIJ:  cpu time      0.0094: real time      0.0097
     EDDAV:  cpu time     71.8537: real time     72.3802
       DOS:  cpu time      0.0255: real time      0.0257
    CHARGE:  cpu time      4.4611: real time      4.4898
    MIXING:  cpu time      0.0671: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time     78.3913: real time     78.9587

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.6907120E+03  (-0.2932222E+04)
 number of electron     119.9999999 magnetization 
 augmentation part       -0.0523457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001041      0.000000      0.000492 electrons x Angstroem
 Tr[quadrupol]     -1490.726744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.011839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11984E+02    rms(broyden)= 0.11984E+02
  rms(prec ) = 0.13235E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43269399
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80815.49729144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       405.72511590
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00167383
  eigenvalues    EBANDS =      -936.78000912
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       690.71203410 eV

  energy without entropy =      690.71370793  energy(sigma->0) =      690.71287101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      1.9746: real time      1.9847
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     55.5580: real time     55.9349
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4241: real time      4.4497
    MIXING:  cpu time      0.0655: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     62.0292: real time     62.4421

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.7071686E+03  (-0.1202804E+04)
 number of electron     120.0000001 magnetization 
 augmentation part        2.1278926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.300680      0.000000     -1.088683 electrons x Angstroem
 Tr[quadrupol]      -862.896304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.455927 eV
 added-field ion interaction         26.171605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26019E+01    rms(broyden)= 0.26019E+01
  rms(prec ) = 0.28524E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8668
  0.8668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.16021115
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -79622.84112155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       366.31602732
  PAW double counting   =      9078.38631595    -9095.75414296
  entropy T*S    EENTRO =        -0.00222150
  eigenvalues    EBANDS =     -2826.78606807
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.45658886 eV

  energy without entropy =      -16.45436736  energy(sigma->0) =      -16.45547811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time      1.9664: real time      1.9761
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     47.3982: real time     47.7411
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3497: real time      4.3778
    MIXING:  cpu time      0.0671: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time     53.7887: real time     54.1698

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2651098E+03  (-0.3624791E+03)
 number of electron     120.0000003 magnetization 
 augmentation part        4.2018273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.757163      0.000000      1.304691 electrons x Angstroem
 Tr[quadrupol]      -778.150314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.654798 eV
 added-field ion interaction        -31.364364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51037E+01    rms(broyden)= 0.51036E+01
  rms(prec ) = 0.51686E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  0.6594  0.4264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -4.57462914
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -79647.42529669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.98359970
  PAW double counting   =      9723.30160281    -9742.29220776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3015.62390196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.56642224 eV

  energy without entropy =     -281.56642224  energy(sigma->0) =     -281.56642224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time      1.9382: real time      1.9569
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.1270: real time     50.4817
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3475: real time      4.3769
    MIXING:  cpu time      0.0675: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time     56.4864: real time     56.8897

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.6154411E+02  (-0.9370107E+02)
 number of electron     120.0000004 magnetization 
 augmentation part        4.9969212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.938486      0.000000      0.917293 electrons x Angstroem
 Tr[quadrupol]      -787.505744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323674 eV
 added-field ion interaction        -22.051432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56106E+01    rms(broyden)= 0.56106E+01
  rms(prec ) = 0.56833E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5114
  0.6352  0.6352  0.2636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.06942632
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -79748.34987973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       379.91218062
  PAW double counting   =      9586.04796530    -9606.15662541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2990.69800668
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -343.11052878 eV

  energy without entropy =     -343.11052878  energy(sigma->0) =     -343.11052878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      1.9425: real time      1.9521
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     52.5126: real time     52.9162
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3481: real time      4.3727
    MIXING:  cpu time      0.0704: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time     58.8808: real time     59.3190

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3622234E+02  (-0.1053328E+02)
 number of electron     120.0000005 magnetization 
 augmentation part        5.5335960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.323351      0.000000      1.099411 electrons x Angstroem
 Tr[quadrupol]      -777.794347

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.464956 eV
 added-field ion interaction        -26.429493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66218E+01    rms(broyden)= 0.66218E+01
  rms(prec ) = 0.67077E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  0.6536  0.6536  0.6279  0.6279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.55008360
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -79675.97205727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.90346040
  PAW double counting   =      9575.25922805    -9594.66617456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3091.47181878
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -379.33286776 eV

  energy without entropy =     -379.33286776  energy(sigma->0) =     -379.33286776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      1.9564: real time      1.9661
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     46.8004: real time     47.1473
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3345: real time      4.3602
    MIXING:  cpu time      0.0723: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     53.1703: real time     53.5529

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.9373783E+02  (-0.8169899E+01)
 number of electron     120.0000004 magnetization 
 augmentation part        4.7648453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.387850      0.000000      0.183531 electrons x Angstroem
 Tr[quadrupol]      -820.442521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012957 eV
 added-field ion interaction         -4.412020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40577E+01    rms(broyden)= 0.40577E+01
  rms(prec ) = 0.41106E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8771
  1.2035  1.2035  0.6987  0.6398  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.01955602
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80017.23797835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       394.73577916
  PAW double counting   =      9833.85466743    -9855.68840984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2695.34306343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.59503821 eV

  energy without entropy =     -285.59503821  energy(sigma->0) =     -285.59503821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      1.9832: real time      1.9928
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     52.2833: real time     52.6984
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4386: real time      4.4665
    MIXING:  cpu time      0.0726: real time      0.0730
    --------------------------------------------
      LOOP:  cpu time     58.7862: real time     59.2393

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4686386E+02  (-0.1925310E+02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.6481053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237627      0.000000     -1.058846 electrons x Angstroem
 Tr[quadrupol]      -883.628608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431279 eV
 added-field ion interaction         25.454334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18378E+01    rms(broyden)= 0.18378E+01
  rms(prec ) = 0.19919E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  1.2733  1.2733  0.7069  0.6245  0.6245  0.2885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.46758817
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80512.84541609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       422.49599007
  PAW double counting   =     10859.22116645   -10883.73888567
  entropy T*S    EENTRO =        -0.00683878
  eigenvalues    EBANDS =     -2207.38919690
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.73118195 eV

  energy without entropy =     -238.72434316  energy(sigma->0) =     -238.72776255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      1.9818: real time      1.9948
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     52.7668: real time     53.1599
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3327: real time      4.3593
    MIXING:  cpu time      0.0731: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time     59.1617: real time     59.5947

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3015749E+01  (-0.7928377E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2929510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.519538      0.000000     -1.192247 electrons x Angstroem
 Tr[quadrupol]      -894.172070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.546795 eV
 added-field ion interaction         28.661247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11610E+01    rms(broyden)= 0.11610E+01
  rms(prec ) = 0.11793E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8271
  1.3055  1.3055  0.9301  0.9301  0.5564  0.5564  0.2059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.55898455
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80588.80778942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.66413939
  PAW double counting   =     10901.68187243   -10926.76035774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2141.14819107
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.74693106 eV

  energy without entropy =     -241.74693106  energy(sigma->0) =     -241.74693106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      1.9947: real time      2.0045
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     54.2787: real time     54.6501
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3837: real time      4.4090
    MIXING:  cpu time      0.0770: real time      0.0774
    --------------------------------------------
      LOOP:  cpu time     60.7408: real time     61.1476

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.3496078E+00  (-0.3586064E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2519390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.877811      0.000000     -1.361782 electrons x Angstroem
 Tr[quadrupol]      -908.148049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.713357 eV
 added-field ion interaction         32.736814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10984E+01    rms(broyden)= 0.10984E+01
  rms(prec ) = 0.11161E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9174
  1.4547  1.4547  1.1683  1.1683  0.6579  0.6112  0.6112  0.2128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.46798951
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80643.27987858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       429.41107181
  PAW double counting   =     10798.97653909   -10824.67888851
  entropy T*S    EENTRO =        -0.00000702
  eigenvalues    EBANDS =     -2092.35856036
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.39732326 eV

  energy without entropy =     -241.39731624  energy(sigma->0) =     -241.39731975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      1.9970: real time      2.0068
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     52.1847: real time     52.5618
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3334: real time      4.3584
    MIXING:  cpu time      0.0781: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time     58.6000: real time     59.0124

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2099595E+01  (-0.7649568E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4699679 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.798245      0.000000     -1.324131 electrons x Angstroem
 Tr[quadrupol]      -915.765385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.674457 eV
 added-field ion interaction         31.831701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44848E+00    rms(broyden)= 0.44848E+00
  rms(prec ) = 0.46207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9399
  1.2578  1.2578  1.5279  1.5279  0.7563  0.7563  0.5814  0.5814  0.2119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.60177670
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80602.27511179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.16446790
  PAW double counting   =     10637.81682223   -10663.44448327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2127.22561104
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.29772847 eV

  energy without entropy =     -239.29772847  energy(sigma->0) =     -239.29772847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      2.0012: real time      2.0128
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     56.9544: real time     57.3611
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3372: real time      4.3627
    MIXING:  cpu time      0.0819: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time     63.3812: real time     63.8256

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.5093698E-01  (-0.2254874E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5617772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.789868      0.000000     -1.320167 electrons x Angstroem
 Tr[quadrupol]      -922.534597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.670425 eV
 added-field ion interaction         31.736411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31932E+00    rms(broyden)= 0.31932E+00
  rms(prec ) = 0.33717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9562
  1.6346  1.6346  1.2477  1.2477  0.8966  0.8966  0.5950  0.5950  0.6023  0.2121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.51051926
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80588.44204881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.72991469
  PAW double counting   =     10663.22021472   -10688.59934428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2139.83233183
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.34866544 eV

  energy without entropy =     -239.34866544  energy(sigma->0) =     -239.34866544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      1.9993: real time      2.0100
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     54.2706: real time     54.6906
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3470: real time      4.3799
    MIXING:  cpu time      0.0839: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time     60.7085: real time     61.1727

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.6174010E-01  (-0.1344613E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5644691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.870551      0.000000     -1.358346 electrons x Angstroem
 Tr[quadrupol]      -930.513197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.709763 eV
 added-field ion interaction         32.654225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29349E+00    rms(broyden)= 0.29349E+00
  rms(prec ) = 0.31193E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1050
  2.3742  2.3742  1.2455  1.2455  0.9491  0.9491  0.7934  0.7934  0.6094  0.6094
  0.2121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.38899538
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80597.91207500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.70206539
  PAW double counting   =     10728.11396115   -10753.26793859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2131.37634448
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.28692534 eV

  energy without entropy =     -239.28692534  energy(sigma->0) =     -239.28692534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      2.0108: real time      2.0210
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     51.8718: real time     52.2601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4302: real time      4.4584
    MIXING:  cpu time      0.0873: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time     58.4070: real time     58.8343

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7148924E+00  (-0.7997233E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4835203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.035265      0.000000     -1.436289 electrons x Angstroem
 Tr[quadrupol]      -950.088145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.793552 eV
 added-field ion interaction         34.527938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83239E+00    rms(broyden)= 0.83238E+00
  rms(prec ) = 0.93006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  2.3731  2.3731  1.2458  1.2458  0.9496  0.9496  0.7936  0.7936  0.6095  0.6095
  0.2121  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.17891786
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80617.89125031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.45695124
  PAW double counting   =     10805.10249031   -10829.83423245
  entropy T*S    EENTRO =        -0.00886446
  eigenvalues    EBANDS =     -2114.07024077
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.00181778 eV

  energy without entropy =     -239.99295333  energy(sigma->0) =     -239.99738556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      2.0059: real time      2.0209
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     54.8491: real time     55.2721
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3971: real time      4.4336
    MIXING:  cpu time      0.0909: real time      0.0914
    --------------------------------------------
      LOOP:  cpu time     61.3491: real time     61.8242

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.3013794E-01  (-0.1206439E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4813883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.036938      0.000000     -1.437081 electrons x Angstroem
 Tr[quadrupol]      -950.104137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.794428 eV
 added-field ion interaction         34.546973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86420E+00    rms(broyden)= 0.86420E+00
  rms(prec ) = 0.96660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9348
  2.3571  2.3571  1.2453  1.2453  0.9495  0.9495  0.7918  0.7918  0.6095  0.6095
  0.2121  0.0172  0.0172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.19707773
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80617.83817934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.45333534
  PAW double counting   =     10805.09369757   -10829.82481628
  entropy T*S    EENTRO =        -0.00682957
  eigenvalues    EBANDS =     -2114.17065196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.03195572 eV

  energy without entropy =     -240.02512615  energy(sigma->0) =     -240.02854093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      2.0028: real time      2.0213
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     57.8571: real time     58.3013
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4302: real time      4.4629
    MIXING:  cpu time      0.0942: real time      0.0947
    --------------------------------------------
      LOOP:  cpu time     64.3918: real time     64.8877

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.2005356E+00  (-0.2298613E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4800356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.058810      0.000000     -1.447431 electrons x Angstroem
 Tr[quadrupol]      -950.288775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.805912 eV
 added-field ion interaction         34.795780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87574E+00    rms(broyden)= 0.87574E+00
  rms(prec ) = 0.97979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8689
  2.3571  2.3571  1.2453  1.2453  0.9495  0.9495  0.7918  0.7918  0.6095  0.6095
  0.2121  0.0195  0.0195  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43440084
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80617.98305956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.46382251
  PAW double counting   =     10806.21156682   -10830.94457177
  entropy T*S    EENTRO =        -0.00700597
  eigenvalues    EBANDS =     -2114.47205497
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.23249130 eV

  energy without entropy =     -240.22548534  energy(sigma->0) =     -240.22898832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      2.0055: real time      2.0153
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     54.2155: real time     54.6613
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4693: real time      4.5202
    MIXING:  cpu time      0.1004: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time     60.7972: real time     61.3043

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1658764E-01  (-0.7859194E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4811894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.056929      0.000000     -1.446540 electrons x Angstroem
 Tr[quadrupol]      -950.272916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.804921 eV
 added-field ion interaction         34.774381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86898E+00    rms(broyden)= 0.86898E+00
  rms(prec ) = 0.97188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8826
  2.3638  2.3638  1.2668  1.2668  0.9386  0.9386  0.7767  0.7767  0.6075  0.6075
  0.5837  0.3493  0.2121  0.1773  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.41399248
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80617.98807550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.46422812
  PAW double counting   =     10806.17772467   -10830.91075621
  entropy T*S    EENTRO =        -0.00692147
  eigenvalues    EBANDS =     -2114.43050654
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.21590366 eV

  energy without entropy =     -240.20898219  energy(sigma->0) =     -240.21244293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      2.0040: real time      2.0148
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.8117: real time     50.1577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3422: real time      4.3687
    MIXING:  cpu time      0.1028: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     56.2670: real time     56.6509

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1088521E+01  (-0.1048332E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5936551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.732883      0.000000     -1.293202 electrons x Angstroem
 Tr[quadrupol]      -951.026023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.643316 eV
 added-field ion interaction         31.088170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28261E+00    rms(broyden)= 0.28260E+00
  rms(prec ) = 0.30099E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8623
  2.3035  2.3035  1.2877  1.2877  0.9703  0.9703  0.8352  0.8352  0.7124  0.6070
  0.6070  0.3352  0.3227  0.2120  0.1973  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.88938579
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80627.48124313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.79651655
  PAW double counting   =     10824.42904054   -10849.16342822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2100.66206489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.12738256 eV

  energy without entropy =     -239.12738256  energy(sigma->0) =     -239.12738256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      2.0032: real time      2.0134
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.6641: real time     51.0590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3433: real time      4.3804
    MIXING:  cpu time      0.1069: real time      0.1074
    --------------------------------------------
      LOOP:  cpu time     57.1240: real time     57.5668

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1162249E+00  (-0.4190370E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5777202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.818721      0.000000     -1.333820 electrons x Angstroem
 Tr[quadrupol]      -954.653498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.684363 eV
 added-field ion interaction         32.064622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24461E+00    rms(broyden)= 0.24461E+00
  rms(prec ) = 0.26382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8540
  2.3097  2.3097  1.2977  1.2977  0.9889  0.9889  0.8748  0.8748  0.7203  0.6057
  0.6057  0.3316  0.4521  0.4521  0.2121  0.1864  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.82479171
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80636.34050333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.12094523
  PAW double counting   =     10832.56786034   -10857.31591667
  entropy T*S    EENTRO =        -0.00000618
  eigenvalues    EBANDS =     -2092.93273959
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.01115768 eV

  energy without entropy =     -239.01115150  energy(sigma->0) =     -239.01115459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      2.0073: real time      2.0193
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     53.4051: real time     53.7753
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3526: real time      4.3842
    MIXING:  cpu time      0.1102: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time     59.8817: real time     60.2962

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.4292921E-01  (-0.8430492E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5795013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.786296      0.000000     -1.318477 electrons x Angstroem
 Tr[quadrupol]      -958.190534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.668709 eV
 added-field ion interaction         31.695778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23965E+00    rms(broyden)= 0.23965E+00
  rms(prec ) = 0.25885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8882
  2.4533  2.4533  1.3221  1.3221  0.9919  0.9919  0.8868  0.8868  0.7597  0.7597
  0.6846  0.6094  0.6094  0.5172  0.3291  0.2121  0.1884  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47160120
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80641.06030050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.11956545
  PAW double counting   =     10822.37603236   -10847.12020650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2087.81933129
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.96822847 eV

  energy without entropy =     -238.96822847  energy(sigma->0) =     -238.96822847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      2.0180: real time      2.0295
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     51.0055: real time     51.3777
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4066: real time      4.4333
    MIXING:  cpu time      0.1156: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     57.5527: real time     57.9637

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1651241E+00  (-0.4629882E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5501576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.823598      0.000000     -1.336128 electrons x Angstroem
 Tr[quadrupol]      -972.918298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.686733 eV
 added-field ion interaction         32.120100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19246E+00    rms(broyden)= 0.19246E+00
  rms(prec ) = 0.20184E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8643
  2.4559  2.4559  1.3394  1.3394  1.0653  1.0653  0.9012  0.9012  0.7475  0.7475
  0.7117  0.6114  0.6114  0.3289  0.4537  0.2121  0.2758  0.1882  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.87789925
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80664.29363972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.45696217
  PAW double counting   =     10821.34129514   -10846.05196530
  entropy T*S    EENTRO =        -0.00611576
  eigenvalues    EBANDS =     -2065.19195092
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.80310434 eV

  energy without entropy =     -238.79698858  energy(sigma->0) =     -238.80004646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      2.0235: real time      2.0363
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     51.5946: real time     51.9513
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3603: real time      4.3852
    MIXING:  cpu time      0.1199: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time     58.1053: real time     58.5002

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8796291E-01  (-0.6672233E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5667756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.753783      0.000000     -1.303091 electrons x Angstroem
 Tr[quadrupol]      -975.210001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.653194 eV
 added-field ion interaction         31.325914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18399E+00    rms(broyden)= 0.18399E+00
  rms(prec ) = 0.20453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9268
  2.4359  2.4359  1.7995  1.7995  1.2608  1.2608  0.9524  0.9524  0.8800  0.7354
  0.7354  0.6190  0.6190  0.5517  0.5517  0.3286  0.2121  0.1893  0.2067  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.11725340
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80669.94235173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.61529332
  PAW double counting   =     10818.87240223   -10843.60350034
  entropy T*S    EENTRO =        -0.00000163
  eigenvalues    EBANDS =     -2058.83864748
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.71514143 eV

  energy without entropy =     -238.71513980  energy(sigma->0) =     -238.71514061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      2.0291: real time      2.0408
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     50.1280: real time     50.4976
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3790: real time      4.4050
    MIXING:  cpu time      0.1244: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time     56.6672: real time     57.0753

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1019757E+00  (-0.2027924E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5402281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.761489      0.000000     -1.306738 electrons x Angstroem
 Tr[quadrupol]      -985.923808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.656854 eV
 added-field ion interaction         31.413576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14090E+00    rms(broyden)= 0.14090E+00
  rms(prec ) = 0.14950E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9004
  2.4142  2.4142  1.9060  1.9060  1.2668  1.2668  0.9594  0.9594  0.8692  0.7485
  0.7485  0.6165  0.6165  0.5471  0.5471  0.3286  0.2121  0.2776  0.1886  0.0097
  0.1065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.20125395
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80685.70450072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.81384073
  PAW double counting   =     10807.63612200   -10832.39128264
  entropy T*S    EENTRO =        -0.00456882
  eigenvalues    EBANDS =     -2043.22844099
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.61316570 eV

  energy without entropy =     -238.60859688  energy(sigma->0) =     -238.61088129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      2.0318: real time      2.0415
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.2550: real time     51.6593
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3659: real time      4.3920
    MIXING:  cpu time      0.1292: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     57.7878: real time     58.2287

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5462940E-01  (-0.1674020E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5551359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.691516      0.000000     -1.273627 electrons x Angstroem
 Tr[quadrupol]      -987.614770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.623988 eV
 added-field ion interaction         30.617594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14317E+00    rms(broyden)= 0.14317E+00
  rms(prec ) = 0.16582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9927
  3.0805  3.0805  2.1405  2.1405  1.2857  1.2857  1.0046  1.0046  0.3286  0.8832
  0.8832  0.7372  0.6037  0.6037  0.5969  0.5969  0.6175  0.4149  0.2121  0.1883
  0.0097  0.1409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.43813809
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80689.77039267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92462247
  PAW double counting   =     10807.12609214   -10831.90039375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2038.44101338
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.55853630 eV

  energy without entropy =     -238.55853630  energy(sigma->0) =     -238.55853630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      2.0341: real time      2.0450
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     46.5204: real time     46.8927
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3284: real time      4.3585
    MIXING:  cpu time      0.1355: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time     53.0246: real time     53.4387

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1353619E+00  (-0.3516011E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5485764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.521150      0.000000     -1.193010 electrons x Angstroem
 Tr[quadrupol]     -1002.295443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.547495 eV
 added-field ion interaction         28.679579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11486E+00    rms(broyden)= 0.11486E+00
  rms(prec ) = 0.13966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0124
  3.1623  3.1623  2.1723  2.1723  1.2854  1.2854  1.1175  1.1175  0.3286  0.9387
  0.9387  0.9076  0.6831  0.6831  0.6225  0.6225  0.5711  0.5711  0.3931  0.2121
  0.1883  0.1404  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.57661700
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80712.43201884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23292237
  PAW double counting   =     10798.90856252   -10823.73250530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2014.04116294
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.42317440 eV

  energy without entropy =     -238.42317440  energy(sigma->0) =     -238.42317440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      2.0283: real time      2.0389
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     51.5704: real time     51.9400
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3419: real time      4.3674
    MIXING:  cpu time      0.1394: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time     58.0869: real time     58.4933

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7266262E-01  (-0.3864914E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5455904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.402523      0.000000     -1.136875 electrons x Angstroem
 Tr[quadrupol]     -1012.889208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.497185 eV
 added-field ion interaction         27.330131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10454E+00    rms(broyden)= 0.10454E+00
  rms(prec ) = 0.12997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0093
  3.2499  3.2499  2.3060  2.3060  1.2845  1.2845  1.1748  1.1748  0.9573  0.9573
  0.3286  0.9359  0.6812  0.6812  0.6225  0.6225  0.5762  0.5762  0.2121  0.3849
  0.3175  0.1883  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.27747852
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80727.74004755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.37576305
  PAW double counting   =     10797.22285871   -10822.04373466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1997.50724065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.35051178 eV

  energy without entropy =     -238.35051178  energy(sigma->0) =     -238.35051178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      2.0215: real time      2.0330
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     48.2898: real time     48.6541
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3227: real time      4.3585
    MIXING:  cpu time      0.1482: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time     54.7887: real time     55.2012

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2081560E-01  (-0.3831784E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5549309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.142796      0.000000     -1.013972 electrons x Angstroem
 Tr[quadrupol]     -1024.867908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.395498 eV
 added-field ion interaction         24.375582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13149E+00    rms(broyden)= 0.13149E+00
  rms(prec ) = 0.15271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0969
  3.8361  3.8361  2.4475  2.4475  1.2825  1.2825  1.3610  1.3610  1.0609  0.9728
  0.9728  0.3286  0.7938  0.7938  0.6659  0.6659  0.6143  0.6143  0.5671  0.5671
  0.3997  0.2121  0.1883  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.42461623
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80741.11631445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.32856236
  PAW double counting   =     10806.23459896   -10831.04941367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1981.21615642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.32969619 eV

  energy without entropy =     -238.32969619  energy(sigma->0) =     -238.32969619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      2.0176: real time      2.0287
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     52.1858: real time     52.5890
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3396: real time      4.3627
    MIXING:  cpu time      0.1522: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time     58.7015: real time     59.1395

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2563929E-01  (-0.2900647E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5581062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.037899      0.000000     -0.964335 electrons x Angstroem
 Tr[quadrupol]     -1034.010204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357724 eV
 added-field ion interaction         23.182314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16134E+00    rms(broyden)= 0.16134E+00
  rms(prec ) = 0.17918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1087
  4.1487  4.1487  2.4622  2.4622  1.2829  1.2829  1.4430  1.4430  0.3286  0.9899
  0.9899  1.0384  0.8581  0.8581  0.6872  0.6872  0.6166  0.6166  0.5678  0.5678
  0.2121  0.4029  0.3928  0.1883  0.1404  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.26912275
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80750.79061982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.35984158
  PAW double counting   =     10825.99247101   -10850.80824318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1970.39104005
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.30405690 eV

  energy without entropy =     -238.30405690  energy(sigma->0) =     -238.30405690


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      2.0152: real time      2.0265
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     51.3140: real time     51.6764
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3397: real time      4.3645
    MIXING:  cpu time      0.1608: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time     57.8366: real time     58.2359

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2792099E-01  (-0.1459154E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5600379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.069002      0.000000     -0.979053 electrons x Angstroem
 Tr[quadrupol]     -1039.654339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.368727 eV
 added-field ion interaction         23.536132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18919E+00    rms(broyden)= 0.18919E+00
  rms(prec ) = 0.20474E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1211
  4.1674  4.1674  2.4998  2.4998  1.4884  1.4884  1.2851  1.2851  1.0969  1.0969
  0.3286  1.0289  0.9239  0.9239  0.6800  0.6800  0.6568  0.6568  0.6122  0.6122
  0.5700  0.5700  0.4002  0.2121  0.1883  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.61193844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80754.99294589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.36888583
  PAW double counting   =     10838.31369147   -10863.12961839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1966.51249817
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.27613591 eV

  energy without entropy =     -238.27613591  energy(sigma->0) =     -238.27613591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      2.0138: real time      2.0261
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     51.9314: real time     52.2870
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3391: real time      4.3704
    MIXING:  cpu time      0.1658: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time     58.4566: real time     58.8567

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3375299E-01  (-0.1059736E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5598573 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.194712      0.000000     -1.038539 electrons x Angstroem
 Tr[quadrupol]     -1042.938663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.414894 eV
 added-field ion interaction         24.966150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20460E+00    rms(broyden)= 0.20460E+00
  rms(prec ) = 0.21902E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0839
  4.1735  4.1735  2.4993  2.4993  1.4957  1.4957  1.2846  1.2846  1.0893  1.0893
  0.3286  1.0288  0.9239  0.9239  0.6779  0.6779  0.6551  0.6551  0.6121  0.6121
  0.5706  0.5706  0.4002  0.2121  0.1883  0.0759  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.99578824
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80756.48948248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.38673248
  PAW double counting   =     10839.52960546   -10864.34470130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1966.38473613
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.24238293 eV

  energy without entropy =     -238.24238293  energy(sigma->0) =     -238.24238293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      2.0173: real time      2.0293
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     53.4282: real time     53.8009
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      4.3336: real time      4.3641
    MIXING:  cpu time      0.1743: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time     59.9598: real time     60.3759

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2309495E-01  (-0.8911958E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5587947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.324056      0.000000     -1.099745 electrons x Angstroem
 Tr[quadrupol]     -1044.732775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.465239 eV
 added-field ion interaction         26.437523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21310E+00    rms(broyden)= 0.21310E+00
  rms(prec ) = 0.22691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1314
  4.0604  4.0604  2.4753  2.4753  1.7228  1.7228  1.2825  1.2825  1.3175  1.3175
  0.3286  0.9981  0.9981  1.0272  0.8970  0.8970  0.6761  0.6761  0.6333  0.6333
  0.6176  0.6176  0.5721  0.5721  0.2121  0.4000  0.1883  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.41681695
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80756.54857530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.41104177
  PAW double counting   =     10839.52123905   -10864.33521987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1967.74900138
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21928798 eV

  energy without entropy =     -238.21928798  energy(sigma->0) =     -238.21928798


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      2.0163: real time      2.0264
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     53.9334: real time     54.3500
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3350: real time      4.3626
    MIXING:  cpu time      0.1806: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time     60.4715: real time     60.9266

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.5759939E-02  (-0.2451583E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5585790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.385533      0.000000     -1.128836 electrons x Angstroem
 Tr[quadrupol]     -1045.191786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.490178 eV
 added-field ion interaction         27.136857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21633E+00    rms(broyden)= 0.21633E+00
  rms(prec ) = 0.22994E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2021
  4.2956  4.2956  2.6283  2.4573  2.4573  1.9804  1.9804  1.2858  1.2858  1.2159
  1.2159  0.3286  0.9682  0.9682  0.9629  0.8715  0.8715  0.7061  0.7061  0.6169
  0.6169  0.5704  0.5704  0.6442  0.6138  0.2121  0.4000  0.1883  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.09121259
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80755.92712844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.41464470
  PAW double counting   =     10838.95997248   -10863.77352642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1969.04311375
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21352804 eV

  energy without entropy =     -238.21352804  energy(sigma->0) =     -238.21352804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      2.0147: real time      2.0247
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     48.7965: real time     49.1697
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3280: real time      4.3658
    MIXING:  cpu time      0.1871: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time     55.3328: real time     55.7547

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4342116E-02  (-0.4503998E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5588764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.266664      0.000000     -1.072586 electrons x Angstroem
 Tr[quadrupol]     -1044.903461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442544 eV
 added-field ion interaction         25.784645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20982E+00    rms(broyden)= 0.20982E+00
  rms(prec ) = 0.22373E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3485
  6.1478  4.7110  4.7110  2.7266  2.7266  2.0702  2.0702  1.2851  1.2851  1.2411
  1.2411  0.3286  0.9743  0.9743  0.9888  0.8953  0.8953  0.6980  0.6980  0.6170
  0.6170  0.5702  0.5702  0.6442  0.6442  0.2121  0.3999  0.5215  0.1883  0.0097
  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.78663365
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80758.35352311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.44096822
  PAW double counting   =     10835.75248979   -10860.57252462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1965.33632489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21787015 eV

  energy without entropy =     -238.21787015  energy(sigma->0) =     -238.21787015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      2.0148: real time      2.0245
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     53.0937: real time     53.4750
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3288: real time      4.3592
    MIXING:  cpu time      0.1937: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time     59.6377: real time     60.0601

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.9767019E-03  (-0.1021890E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5582029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.248961      0.000000     -1.064209 electrons x Angstroem
 Tr[quadrupol]     -1044.880300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.435659 eV
 added-field ion interaction         25.583263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20769E+00    rms(broyden)= 0.20769E+00
  rms(prec ) = 0.22173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3612
  6.3399  5.2153  5.2153  2.7265  2.7265  2.1967  2.1967  1.2850  1.2850  1.2648
  1.2648  0.3286  0.9749  0.9749  0.9105  0.9105  0.9447  0.7110  0.7110  0.6167
  0.6167  0.5701  0.5701  0.6535  0.6535  0.5256  0.4000  0.2121  0.1883  0.0097
  0.1404  0.2179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.59213722
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80758.73296828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.44395472
  PAW double counting   =     10835.55841960   -10860.37895731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1964.76584360
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21884686 eV

  energy without entropy =     -238.21884686  energy(sigma->0) =     -238.21884686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      2.0121: real time      2.0224
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     49.7894: real time     50.1679
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3335: real time      4.3598
    MIXING:  cpu time      0.2040: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     56.3458: real time     56.7620

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8783654E-02  (-0.4802856E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5613728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.116966      0.000000     -1.001750 electrons x Angstroem
 Tr[quadrupol]     -1046.812418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.386021 eV
 added-field ion interaction         24.081750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22140E+00    rms(broyden)= 0.22140E+00
  rms(prec ) = 0.23485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5072
  9.2082  6.2584  6.2584  2.7566  2.7566  2.1866  2.1866  1.2850  1.2850  1.2694
  1.2694  0.3286  0.9855  0.9855  1.0112  0.9105  0.9105  0.7738  0.7738  0.7085
  0.7085  0.6170  0.6170  0.5698  0.5698  0.6064  0.6064  0.2121  0.4001  0.1883
  0.3829  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.14026204
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80762.94157603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.43213725
  PAW double counting   =     10837.04079788   -10861.86234896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1959.10131349
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.22763051 eV

  energy without entropy =     -238.22763051  energy(sigma->0) =     -238.22763051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      2.0105: real time      2.0214
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     49.7604: real time     50.1510
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3426: real time      4.3679
    MIXING:  cpu time      0.2089: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time     56.3291: real time     56.7571

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7454067E-01  (-0.4349120E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5682942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.625941      0.000000     -0.769396 electrons x Angstroem
 Tr[quadrupol]     -1049.255230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227715 eV
 added-field ion interaction         18.496047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23580E+00    rms(broyden)= 0.23580E+00
  rms(prec ) = 0.24874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5814
 10.7057  6.7100  6.7100  2.8130  2.8130  2.2115  2.2115  1.2850  1.2850  1.4660
  1.4660  0.3286  1.0700  1.0519  1.0519  0.9628  0.9628  0.8435  0.8435  0.7411
  0.7183  0.7183  0.6168  0.6168  0.5699  0.5699  0.5830  0.5315  0.2121  0.4000
  0.1883  0.3609  0.0097  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.71286426
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80775.49412901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.43250385
  PAW double counting   =     10846.51975521   -10871.32981335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1941.20776293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.30217118 eV

  energy without entropy =     -238.30217118  energy(sigma->0) =     -238.30217118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      2.0078: real time      2.0174
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     52.8068: real time     53.1715
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3415: real time      4.3671
    MIXING:  cpu time      0.2215: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time     59.3840: real time     59.7850

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7878600E-01  (-0.3539052E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5719797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254691      0.000000     -0.593721 electrons x Angstroem
 Tr[quadrupol]     -1049.843468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135599 eV
 added-field ion interaction         14.272860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24555E+00    rms(broyden)= 0.24555E+00
  rms(prec ) = 0.25814E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5767
 10.9438  7.0338  7.0338  2.8766  2.8766  2.2188  2.2188  1.2849  1.2849  1.4879
  1.4879  0.3286  1.0641  1.0641  0.9579  0.9579  0.9379  0.8943  0.8943  0.7249
  0.7249  0.7174  0.6166  0.6166  0.5700  0.5700  0.5906  0.2121  0.0097  0.1883
  0.4402  0.4402  0.4000  0.3756  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.58179365
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80786.07320114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.42866960
  PAW double counting   =     10855.10244231   -10879.89499770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1926.59007471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.38095718 eV

  energy without entropy =     -238.38095718  energy(sigma->0) =     -238.38095718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      2.0010: real time      2.0129
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     50.8567: real time     51.3698
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3454: real time      4.3717
    MIXING:  cpu time      0.2267: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time     57.4367: real time     57.9890

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8198863E-01  (-0.1814538E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5702740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.885149      0.000000     -0.418853 electrons x Angstroem
 Tr[quadrupol]     -1050.380332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067486 eV
 added-field ion interaction         10.069092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24516E+00    rms(broyden)= 0.24516E+00
  rms(prec ) = 0.25729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7487
 12.3869  8.8195  8.8195  3.1358  3.1358  2.2975  2.2975  1.5445  1.5445  1.2851
  1.2851  1.3500  1.3500  0.3286  0.9740  0.9740  1.0153  1.0153  0.8090  0.8090
  0.7456  0.7456  0.7342  0.7342  0.6168  0.6168  0.5699  0.5699  0.5637  0.5637
  0.2121  0.4000  0.1883  0.0097  0.3664  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.44613835
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80798.74336654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.50297899
  PAW double counting   =     10857.17498602   -10881.95975726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1909.94833618
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.46294581 eV

  energy without entropy =     -238.46294581  energy(sigma->0) =     -238.46294581


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.9985: real time      2.0084
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     48.8960: real time     49.2366
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3301: real time      4.3586
    MIXING:  cpu time      0.2358: real time      0.2370
    --------------------------------------------
      LOOP:  cpu time     55.4672: real time     55.8475

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2132521E+00  (-0.6197283E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5664598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.298276      0.000000     -0.141144 electrons x Angstroem
 Tr[quadrupol]     -1051.799728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007663 eV
 added-field ion interaction          3.393061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21909E+00    rms(broyden)= 0.21909E+00
  rms(prec ) = 0.23160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7553
 12.4269 10.0743  8.1216  3.2940  3.2940  2.2738  2.2738  1.7699  1.7699  1.2851
  1.2851  1.3719  1.3719  0.3286  0.9727  0.9727  0.9931  0.9931  0.8615  0.8615
  0.7791  0.7335  0.7335  0.6165  0.6165  0.5699  0.5699  0.6576  0.5891  0.5854
  0.5854  0.2121  0.4000  0.1883  0.0097  0.3641  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.82993085
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.70447194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.70384824
  PAW double counting   =     10842.32024569   -10867.13557041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1884.75459110
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.67619788 eV

  energy without entropy =     -238.67619788  energy(sigma->0) =     -238.67619788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.9974: real time      2.0087
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.9697: real time     51.3513
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3341: real time      4.3658
    MIXING:  cpu time      0.2425: real time      0.2441
    --------------------------------------------
      LOOP:  cpu time     57.5499: real time     57.9760

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.5700366E-01  (-0.2719190E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5591064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.166189      0.000000     -0.078641 electrons x Angstroem
 Tr[quadrupol]     -1051.168627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002379 eV
 added-field ion interaction          1.890497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20016E+00    rms(broyden)= 0.20016E+00
  rms(prec ) = 0.21339E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7513
 12.6405 11.2517  7.5813  3.2986  3.2986  2.2561  2.2561  1.9175  1.9175  1.2850
  1.2850  1.3634  1.3634  0.3286  0.9722  0.9722  0.9974  0.9974  0.8536  0.8536
  0.7779  0.7224  0.7224  0.5698  0.5698  0.6175  0.6175  0.6169  0.6169  0.6574
  0.5862  0.2121  0.4000  0.4678  0.1883  0.0097  0.3660  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.33265120
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80821.05770447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.75701184
  PAW double counting   =     10835.37332216   -10860.20782134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1879.99507174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.73320154 eV

  energy without entropy =     -238.73320154  energy(sigma->0) =     -238.73320154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.9956: real time      2.0074
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     53.6769: real time     54.0493
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3373: real time      4.3664
    MIXING:  cpu time      0.2550: real time      0.2564
    --------------------------------------------
      LOOP:  cpu time     60.2710: real time     60.6858

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1625955E+00  (-0.1265765E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5606972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.113159      0.000000      0.053547 electrons x Angstroem
 Tr[quadrupol]     -1048.346290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001103 eV
 added-field ion interaction         -1.287254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18703E+00    rms(broyden)= 0.18703E+00
  rms(prec ) = 0.20089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8174
 13.9808 12.9977  6.7297  3.5643  3.5643  2.2288  2.2288  2.0247  2.0247  1.2850
  1.2850  1.3229  1.3229  0.3286  1.0419  1.0419  1.0387  1.0387  0.9709  0.9709
  0.7934  0.7934  0.8040  0.7225  0.7225  0.6167  0.6167  0.5699  0.5699  0.6462
  0.5867  0.5642  0.5642  0.2121  0.4000  0.1883  0.0097  0.3645  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.15617613
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80824.38982973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.74912340
  PAW double counting   =     10828.48811390   -10853.33394876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1873.62984275
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.89579701 eV

  energy without entropy =     -238.89579701  energy(sigma->0) =     -238.89579701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      1.9998: real time      2.0095
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     50.9867: real time     51.3572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3406: real time      4.3664
    MIXING:  cpu time      0.2653: real time      0.2666
    --------------------------------------------
      LOOP:  cpu time     57.5988: real time     58.0061

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2132650E+00  (-0.2409572E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5617173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.460829      0.000000      0.218065 electrons x Angstroem
 Tr[quadrupol]     -1044.304798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018292 eV
 added-field ion interaction         -5.242206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17275E+00    rms(broyden)= 0.17275E+00
  rms(prec ) = 0.18735E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8859
 16.6888 13.0484  7.0452  3.5274  3.5274  2.1436  2.1436  2.1579  2.1579  1.2851
  1.2851  1.4866  1.4866  0.3286  1.2430  1.2430  0.9752  0.9752  1.0062  1.0062
  0.8435  0.8435  0.7421  0.7421  0.7200  0.7200  0.6167  0.6167  0.5699  0.5699
  0.6116  0.6116  0.5757  0.5757  0.2121  0.4000  0.1883  0.0097  0.3647  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18403506
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80829.67582958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.75215495
  PAW double counting   =     10826.35225947   -10851.20506477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1864.58102794
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.10906202 eV

  energy without entropy =     -239.10906202  energy(sigma->0) =     -239.10906202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      1.9929: real time      2.0046
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     50.8355: real time     51.2346
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3413: real time      4.3653
    MIXING:  cpu time      0.2737: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     57.4500: real time     57.8862

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1776412E+00  (-0.1290976E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5640997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.725183      0.000000      0.343157 electrons x Angstroem
 Tr[quadrupol]     -1043.385244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.045298 eV
 added-field ion interaction         -8.249388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18524E+00    rms(broyden)= 0.18524E+00
  rms(prec ) = 0.19906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9230
 18.0381 12.9769  7.2467  3.7904  3.7904  2.4073  2.4073  2.0736  2.0736  1.6043
  1.6043  1.2851  1.2851  1.2307  1.2307  0.3286  1.0420  1.0420  0.9695  0.9695
  0.8845  0.8845  0.7542  0.7542  0.7131  0.6829  0.6829  0.6168  0.6168  0.5699
  0.5699  0.6359  0.5935  0.5873  0.5873  0.2121  0.4000  0.1883  0.0097  0.3646
  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.14984717
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80835.31678702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.76021262
  PAW double counting   =     10842.60628532   -10867.45279517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1856.09787693
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.28670321 eV

  energy without entropy =     -239.28670321  energy(sigma->0) =     -239.28670321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.9947: real time      2.0062
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     52.4211: real time     52.8343
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3327: real time      4.3623
    MIXING:  cpu time      0.2820: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     59.0378: real time     59.4934

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1565591E+00  (-0.4880257E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5651014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.942344      0.000000      0.445918 electrons x Angstroem
 Tr[quadrupol]     -1040.467697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076489 eV
 added-field ion interaction        -10.719723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18486E+00    rms(broyden)= 0.18486E+00
  rms(prec ) = 0.19858E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9944
 20.2336 13.0960  7.6755  4.1478  4.1478  2.6004  2.6004  2.0416  2.0416  1.6213
  1.6213  1.2851  1.2851  1.3378  1.3378  0.3286  0.9709  0.9709  1.0221  1.0221
  0.8201  0.8201  0.8770  0.8770  0.7334  0.7334  0.7261  0.7261  0.6167  0.6167
  0.5699  0.5699  0.6051  0.6051  0.5837  0.5837  0.2121  0.4000  0.1883  0.0097
  0.3647  0.1404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.64832018
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80837.78128471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.78579188
  PAW double counting   =     10847.11304097   -10871.97279880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.30074258
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.44326227 eV

  energy without entropy =     -239.44326227  energy(sigma->0) =     -239.44326227


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.9896: real time      2.0003
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     50.9855: real time     51.3595
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3344: real time      4.3584
    MIXING:  cpu time      0.2951: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time     57.6114: real time     58.0216

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.7468453E+00  (-0.7994866E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5642136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.809649      0.000000      0.856327 electrons x Angstroem
 Tr[quadrupol]     -1030.969162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282079 eV
 added-field ion interaction        -20.585833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16060E+00    rms(broyden)= 0.16060E+00
  rms(prec ) = 0.17508E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0575
 22.0378 13.2052  8.5881  4.3850  4.3850  2.7299  2.7299  2.1373  2.1373  1.2851
  1.2851  1.5200  1.5200  1.4542  1.4542  0.3286  0.9756  0.9756  0.9484  0.9484
  0.8969  0.8969  0.9526  0.9526  0.7588  0.7588  0.6168  0.6168  0.5699  0.5699
  0.6977  0.6977  0.7166  0.6126  0.6126  0.5998  0.5998  0.2121  0.4000  0.1883
  0.0097  0.1404  0.3647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.57662020
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80852.10805974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.97233308
  PAW double counting   =     10843.91632920   -10868.81747298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1827.79426814
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.19010758 eV

  energy without entropy =     -240.19010758  energy(sigma->0) =     -240.19010758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.9879: real time      1.9995
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     52.2029: real time     52.5681
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3310: real time      4.3558
    MIXING:  cpu time      0.3013: real time      0.3035
    --------------------------------------------
      LOOP:  cpu time     58.8303: real time     59.2341

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.5721610E+00  (-0.8188434E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5596804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.362758      0.000000      1.118058 electrons x Angstroem
 Tr[quadrupol]     -1022.451148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.480863 eV
 added-field ion interaction        -26.877776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14344E+00    rms(broyden)= 0.14344E+00
  rms(prec ) = 0.15901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1125
 23.3363 13.2632  9.7884  4.7991  4.7991  2.8347  2.8347  2.2236  2.2236  1.5979
  1.5979  1.2851  1.2851  1.4091  1.4091  0.3286  0.9782  0.9782  0.9184  0.9184
  0.9325  0.9325  0.8821  0.8821  0.7878  0.7878  0.8203  0.2121  0.7155  0.7155
  0.6168  0.6168  0.5699  0.5699  0.6814  0.5840  0.5840  0.5746  0.5746  0.4000
  0.1883  0.0097  0.1404  0.3647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08589436
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80858.94599700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04914800
  PAW double counting   =     10834.01020862   -10858.93917351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1815.08675982
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.76226856 eV

  energy without entropy =     -240.76226856  energy(sigma->0) =     -240.76226856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.9816: real time      1.9928
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     55.1849: real time     55.5827
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3331: real time      4.3622
    MIXING:  cpu time      0.2839: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time     61.7895: real time     62.2293

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.3518863E+00  (-0.3888836E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5560941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.665028      0.000000      1.261093 electrons x Angstroem
 Tr[quadrupol]     -1015.099777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.611767 eV
 added-field ion interaction        -30.316276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13407E+00    rms(broyden)= 0.13407E+00
  rms(prec ) = 0.15050E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9741
 23.1717  8.1819  5.4854  4.7487  4.7487  2.4207  2.4207  2.3812  0.5662  1.8734
  1.5621  1.5621  1.6334  1.6334  1.0983  1.0983  0.9719  0.9719  0.0094  0.1073
  0.6687  0.6687  0.1871  0.2434  0.3313  0.3313  0.9271  0.9271  0.4441  0.7628
  0.7628  0.6154  0.6154  0.8436  0.7760  0.7760  0.6182  0.6182  0.5710  0.6298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -3.48351021
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80859.18966175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08935706
  PAW double counting   =     10825.85009376   -10850.80941264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1811.63543183
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.11415481 eV

  energy without entropy =     -241.11415481  energy(sigma->0) =     -241.11415481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.9845: real time      1.9966
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     50.4492: real time     50.8247
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3345: real time      4.3600
    MIXING:  cpu time      0.2742: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     57.0493: real time     57.4638

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6236866E+00  (-0.5450593E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5549462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.134970      0.000000      1.010269 electrons x Angstroem
 Tr[quadrupol]     -1016.460678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.392614 eV
 added-field ion interaction        -24.286549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15126E+00    rms(broyden)= 0.15126E+00
  rms(prec ) = 0.16631E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9614
 23.4516  8.2774  6.2049  4.7536  4.7536  2.3944  2.3944  2.4085  0.4853  1.9506
  1.6625  1.6625  1.5561  1.5561  1.0958  1.0958  0.9765  0.9765  0.0092  0.6080
  0.6080  0.1208  0.1853  0.2283  0.3848  0.3848  0.3103  0.9155  0.9155  0.8927
  0.4410  0.7365  0.7365  0.7534  0.7534  0.6820  0.6820  0.6024  0.6024  0.5715
  0.6348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.76536925
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80847.79407741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98410323
  PAW double counting   =     10829.08836577   -10854.03067680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1828.56796307
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.49046824 eV

  energy without entropy =     -240.49046824  energy(sigma->0) =     -240.49046824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.9803: real time      1.9926
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     50.6904: real time     51.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3319: real time      4.3579
    MIXING:  cpu time      0.2865: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     57.2958: real time     57.7025

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5034224E-01  (-0.2883900E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5580344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.182764      0.000000      1.032885 electrons x Angstroem
 Tr[quadrupol]     -1015.348224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.410389 eV
 added-field ion interaction        -24.830234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15105E+00    rms(broyden)= 0.15105E+00
  rms(prec ) = 0.16570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9803
 23.3128  9.7787  6.1834  4.7679  4.7679  2.5399  2.5399  2.4506  0.5366  1.9597
  1.5673  1.5673  1.4672  1.2907  1.2907  0.0091  1.0580  1.0580  0.7123  0.7123
  1.1105  1.1105  0.1110  0.1905  0.2356  0.3013  0.3013  0.9269  0.9269  0.7835
  0.7835  0.4095  0.5274  0.5975  0.5975  0.6895  0.6895  0.6320  0.6509  0.6509
  0.6890  0.6890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.20390958
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80848.48506152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.99572003
  PAW double counting   =     10826.75933671   -10851.70193219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1827.37719391
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.54081048 eV

  energy without entropy =     -240.54081048  energy(sigma->0) =     -240.54081048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.9764: real time      1.9858
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     50.1027: real time     50.4425
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3381: real time      4.3666
    MIXING:  cpu time      0.2912: real time      0.2928
    --------------------------------------------
      LOOP:  cpu time     56.7149: real time     57.0944

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1367300E+00  (-0.1926309E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5569305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.315102      0.000000      1.095508 electrons x Angstroem
 Tr[quadrupol]     -1010.618909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.461661 eV
 added-field ion interaction        -26.335663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14614E+00    rms(broyden)= 0.14614E+00
  rms(prec ) = 0.16088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1426
 26.9535 12.1069  6.8529  4.6257  4.6257  2.8145  2.8145  2.5602  0.5167  1.8476
  1.8476  1.7780  1.7780  1.5615  1.5615  1.0953  1.0953  0.0092  0.6478  0.6478
  0.1123  1.0552  1.0552  0.8676  0.8676  0.9347  0.9347  0.1907  0.2361  0.3191
  0.3191  0.3729  0.7585  0.7585  0.7646  0.6596  0.6596  0.5972  0.5972  0.6274
  0.5438  0.5791  0.5791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.64720910
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80848.33630909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01920592
  PAW double counting   =     10823.65972095   -10848.60143998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1826.13033817
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.67754048 eV

  energy without entropy =     -240.67754048  energy(sigma->0) =     -240.67754048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      1.9508: real time      1.9623
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     53.6692: real time     54.0452
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3363: real time      4.3634
    MIXING:  cpu time      0.3041: real time      0.3059
    --------------------------------------------
      LOOP:  cpu time     60.2668: real time     60.6832

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2993526E+00  (-0.7204133E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5553221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.586976      0.000000      1.224158 electrons x Angstroem
 Tr[quadrupol]     -1001.929542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.576457 eV
 added-field ion interaction        -29.428385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13474E+00    rms(broyden)= 0.13474E+00
  rms(prec ) = 0.14992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1596
 27.5215 13.3432  6.7549  4.4890  3.9550  3.9550  2.6385  2.6385  0.5039  1.7604
  1.7604  1.6544  1.6544  1.7381  1.7381  1.1571  1.1571  1.0776  1.0776  0.0092
  0.6517  0.6517  0.8651  0.8651  0.1132  0.9295  0.9295  0.1938  0.2359  0.3251
  0.3251  0.3817  0.8658  0.7684  0.7684  0.5260  0.5936  0.5936  0.6507  0.6507
  0.6174  0.6174  0.6897  0.6289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -2.56030982
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80847.98390224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03877377
  PAW double counting   =     10811.58092393   -10836.52699201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1823.58979750
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.97689307 eV

  energy without entropy =     -240.97689307  energy(sigma->0) =     -240.97689307


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      1.9548: real time      1.9646
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     47.9747: real time     48.3361
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3445: real time      4.3730
    MIXING:  cpu time      0.2793: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     54.5598: real time     54.9618

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5282494E-01  (-0.5362588E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5540183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.636441      0.000000      1.247565 electrons x Angstroem
 Tr[quadrupol]      -996.435845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.598713 eV
 added-field ion interaction        -29.991079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13143E+00    rms(broyden)= 0.13143E+00
  rms(prec ) = 0.14675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6073
 13.4074  4.8271  4.2501  3.7643  3.7643  3.3614  2.4224  2.1204  1.9328  1.9328
  1.7022  1.7022  0.5667  1.3946  1.3946  1.0469  1.0469  1.1375  0.0082  0.9833
  0.9833  0.0877  0.1905  0.3057  0.3057  0.6683  0.6683  0.8260  0.7882  0.7882
  0.3793  0.6892  0.6892  0.5401  0.5401  0.6634  0.6634  0.4734  0.6725  0.6018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -3.14525949
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80844.23042270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02775651
  PAW double counting   =     10809.04914709   -10833.99989698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1826.79545324
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.02971801 eV

  energy without entropy =     -241.02971801  energy(sigma->0) =     -241.02971801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      1.9566: real time      1.9714
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     54.8513: real time     55.2312
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.4969: real time      4.5260
    MIXING:  cpu time      0.3134: real time      0.3168
    --------------------------------------------
      LOOP:  cpu time     61.6252: real time     62.0524

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.1713353E-01  (-0.1209010E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5530145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.629843      0.000000      1.244443 electrons x Angstroem
 Tr[quadrupol]      -985.148616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.595720 eV
 added-field ion interaction        -29.916029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13294E+00    rms(broyden)= 0.13294E+00
  rms(prec ) = 0.14797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6299
 13.7769  4.9972  4.4732  3.9625  3.9625  3.3955  2.2589  2.1922  2.1922  2.0380
  1.7128  1.7128  0.5078  1.5272  1.5272  1.0783  1.0783  1.1706  0.0083  0.0880
  0.9511  0.9511  0.1912  0.9296  0.9296  0.4289  0.4289  0.7572  0.7572  0.4627
  0.4627  0.3805  0.5122  0.5122  0.6461  0.6461  0.7263  0.7263  0.5449  0.5449
  0.6738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -3.06721634
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80834.13114228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01907825
  PAW double counting   =     10804.44504153   -10829.40661928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1836.93613716
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.01258448 eV

  energy without entropy =     -241.01258448  energy(sigma->0) =     -241.01258448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      1.9834: real time      2.0143
    SETDIJ:  cpu time      0.2127: real time      0.2135
     EDDAV:  cpu time     51.2956: real time     51.6413
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3349: real time      4.3608
    MIXING:  cpu time      0.2817: real time      0.2836
    --------------------------------------------
      LOOP:  cpu time     58.1086: real time     58.5138

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1448312E+00  (-0.9710394E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5549189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.751996      0.000000      1.302246 electrons x Angstroem
 Tr[quadrupol]      -980.796841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.652346 eV
 added-field ion interaction        -31.305593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13450E+00    rms(broyden)= 0.13450E+00
  rms(prec ) = 0.14914E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6841
 14.0294  6.8057  4.6034  4.4207  4.4207  3.1586  2.4358  1.9284  1.9284  2.1028
  0.4334  1.5996  1.5996  1.6382  1.5502  1.5502  1.1379  1.1379  0.0073  0.0873
  0.6601  0.6601  0.9663  0.9663  0.1951  0.3471  0.3471  0.9741  0.9741  0.7788
  0.7788  0.3834  0.4721  0.4721  0.6095  0.6095  0.7264  0.7264  0.5796  0.6617
  0.6342  0.6342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -4.51340664
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80832.53641408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02070089
  PAW double counting   =     10804.14161181   -10829.09972404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1837.23459437
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.15741563 eV

  energy without entropy =     -241.15741563  energy(sigma->0) =     -241.15741563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      1.9681: real time      1.9814
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     49.7753: real time     50.1665
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3286: real time      4.3610
    MIXING:  cpu time      0.2951: real time      0.2968
    --------------------------------------------
      LOOP:  cpu time     56.3740: real time     56.8127

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1886042E+00  (-0.1644913E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5546523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.903076      0.000000      1.373737 electrons x Angstroem
 Tr[quadrupol]      -974.492221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.725938 eV
 added-field ion interaction        -33.024213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13223E+00    rms(broyden)= 0.13223E+00
  rms(prec ) = 0.14690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7146
 14.0811  7.3990  5.2388  5.2388  3.6118  3.1008  2.4240  2.4240  2.1078  2.1078
  1.6582  1.6582  0.4141  1.4765  1.4765  1.3679  1.3679  1.2743  1.0171  1.0171
  0.0077  0.0864  0.9696  0.9696  0.1984  0.3297  0.3297  0.6816  0.6816  0.9028
  0.7286  0.7286  0.7647  0.7647  0.6422  0.6422  0.3815  0.4685  0.4685  0.6982
  0.5880  0.5880  0.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.30561766
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80829.35473701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03404541
  PAW double counting   =     10808.83044055   -10833.78472606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1838.82983591
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.34601987 eV

  energy without entropy =     -241.34601987  energy(sigma->0) =     -241.34601987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      1.9781: real time      1.9905
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     50.4392: real time     50.7833
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3600: real time      4.3848
    MIXING:  cpu time      0.2993: real time      0.3011
    --------------------------------------------
      LOOP:  cpu time     57.0847: real time     57.4677

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1708492E+00  (-0.1827235E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5543311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.036257      0.000000      1.436759 electrons x Angstroem
 Tr[quadrupol]      -967.898073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.794072 eV
 added-field ion interaction        -34.539232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13021E+00    rms(broyden)= 0.13021E+00
  rms(prec ) = 0.14485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7179
 14.0411  7.1024  5.5711  5.5711  3.6902  3.4725  2.5856  2.3159  2.1224  0.5266
  1.7999  1.7999  1.6864  1.6864  1.3974  1.3974  0.0067  1.1445  1.1445  1.1942
  1.1226  1.1226  0.0940  0.6454  0.6454  0.9521  0.9521  0.1945  0.3722  0.3722
  0.7432  0.7432  0.4469  0.4469  0.4514  0.6425  0.6425  0.7151  0.7151  0.7451
  0.7235  0.5763  0.6253  0.6420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.88877093
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80825.12829690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03265509
  PAW double counting   =     10810.53695807   -10835.48675384
  entropy T*S    EENTRO =        -0.00009364
  eigenvalues    EBANDS =     -1841.64697777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.51686912 eV

  energy without entropy =     -241.51677548  energy(sigma->0) =     -241.51682230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      1.9752: real time      1.9883
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     54.2852: real time     54.6711
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3753: real time      4.4030
    MIXING:  cpu time      0.2833: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     60.9259: real time     61.3540

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1281992E+00  (-0.3415580E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5320026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.114277      0.000000      1.473678 electrons x Angstroem
 Tr[quadrupol]      -962.395908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.835405 eV
 added-field ion interaction        -35.426755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14942E+00    rms(broyden)= 0.14942E+00
  rms(prec ) = 0.15760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5562
 11.1134  5.1813  5.1813  3.6858  3.1320  2.5297  2.5297  2.1446  2.1446  1.8521
  1.7839  1.7839  1.4184  1.4184  0.0125  0.0125  1.0602  1.0602  1.1007  1.1007
  0.7312  0.7312  0.1414  0.1414  0.9218  0.9218  0.3366  0.3366  0.4977  0.4977
  0.5860  0.5860  0.5080  0.8148  0.8148  0.6392  0.6392  0.7256  0.7256  0.7073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -8.81762763
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80822.16765488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03587565
  PAW double counting   =     10801.95759643   -10826.90320770
  entropy T*S    EENTRO =        -0.00480313
  eigenvalues    EBANDS =     -1843.80965791
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.64506837 eV

  energy without entropy =     -241.64026524  energy(sigma->0) =     -241.64266680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      1.9840: real time      1.9968
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     53.9771: real time     54.3478
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.5080: real time      4.5340
    MIXING:  cpu time      0.2753: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     60.7526: real time     61.1634

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.6370084E+01  (-0.5001584E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.1988318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.679271      0.000000      1.741033 electrons x Angstroem
 Tr[quadrupol]      -952.539603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.166020 eV
 added-field ion interaction        -41.853893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13291E+01    rms(broyden)= 0.13291E+01
  rms(prec ) = 0.17391E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5295
 11.4772  5.2200  5.2200  3.6765  3.1327  2.5306  2.5306  2.1533  2.1533  1.8729
  1.7708  1.7708  1.4201  1.4201  0.0119  0.0042  0.0042  1.0614  1.0614  1.1010
  1.1010  0.7298  0.7298  0.1397  0.1397  0.9233  0.9233  0.3282  0.3282  0.5831
  0.5831  0.5129  0.5129  0.5140  0.8130  0.8130  0.6411  0.6411  0.7281  0.7281
  0.7020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -15.57538007
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80824.66925449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05755287
  PAW double counting   =     10798.93860703   -10823.88848958
  entropy T*S    EENTRO =        -0.00675095
  eigenvalues    EBANDS =     -1840.93584821
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -248.01515260 eV

  energy without entropy =     -248.00840165  energy(sigma->0) =     -248.01177713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      1.9814: real time      1.9922
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     55.9201: real time     56.3217
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5321: real time      4.5625
    MIXING:  cpu time      0.2851: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     62.7253: real time     63.1716

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1209108E+01  (-0.9137310E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.1445006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.738415      0.000000      1.769020 electrons x Angstroem
 Tr[quadrupol]      -952.434826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.203809 eV
 added-field ion interaction        -42.526687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15110E+01    rms(broyden)= 0.15110E+01
  rms(prec ) = 0.20019E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5157
 11.9961  5.2549  5.2549  3.8439  3.1999  2.5173  2.5173  2.1751  2.1751  1.8884
  1.7784  1.7784  1.4246  1.4246  1.1309  1.1309  1.0714  1.0714  0.7106  0.7106
  0.0133  0.0133  0.0034  0.0023  0.1383  0.1383  0.9152  0.9152  0.4883  0.4883
  0.3200  0.3576  0.6337  0.6337  0.5506  0.5506  0.8103  0.8103  0.7471  0.7471
  0.6631  0.6631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -16.28596303
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80825.46435415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06185807
  PAW double counting   =     10799.49444917   -10824.44555293
  entropy T*S    EENTRO =        -0.01033955
  eigenvalues    EBANDS =     -1840.63876850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -249.22426012 eV

  energy without entropy =     -249.21392057  energy(sigma->0) =     -249.21909034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      1.9819: real time      1.9921
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     61.1098: real time     61.5471
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4606: real time      4.4913
    MIXING:  cpu time      0.2894: real time      0.2915
    --------------------------------------------
      LOOP:  cpu time     67.8488: real time     68.3290

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1266298E+01  (-0.9284683E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.0531768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.782084      0.000000      1.789684 electrons x Angstroem
 Tr[quadrupol]      -952.336802

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.232097 eV
 added-field ion interaction        -43.023455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18457E+01    rms(broyden)= 0.18457E+01
  rms(prec ) = 0.24611E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4825
 12.0316  5.2501  5.2501  3.8908  3.2054  2.5136  2.5136  2.1746  2.1746  1.8864
  1.7857  1.7857  1.4205  1.4205  1.1294  1.1294  1.0730  1.0730  0.7045  0.7045
  0.0229  0.0118  0.0118  0.0013  0.0023  0.1387  0.1387  0.9144  0.9144  0.4971
  0.4971  0.3294  0.3524  0.6308  0.6308  0.5496  0.5496  0.8113  0.8113  0.7451
  0.7451  0.6634  0.6634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -16.81101934
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80826.34575413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06573817
  PAW double counting   =     10799.72662206   -10824.67832298
  entropy T*S    EENTRO =        -0.00545056
  eigenvalues    EBANDS =     -1840.50678244
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.49055843 eV

  energy without entropy =     -250.48510787  energy(sigma->0) =     -250.48783315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      1.9794: real time      1.9914
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     59.6153: real time     60.0721
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4776: real time      4.5088
    MIXING:  cpu time      0.3051: real time      0.3076
    --------------------------------------------
      LOOP:  cpu time     66.3840: real time     66.8864

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.2876412E+01  (-0.2120645E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9539536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.865254      0.000000      1.829040 electrons x Angstroem
 Tr[quadrupol]      -951.886505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.286882 eV
 added-field ion interaction        -43.969562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19508E+01    rms(broyden)= 0.19508E+01
  rms(prec ) = 0.27259E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4499
 12.0504  5.2450  5.2450  3.8905  3.2054  2.5193  2.5193  2.1818  2.1818  1.8694
  1.7915  1.7915  1.4203  1.4203  1.1297  1.1297  1.0743  1.0743  0.7017  0.7017
  0.9140  0.9140  0.8151  0.8151  0.7439  0.7439  0.4869  0.4869  0.6264  0.6264
  0.6632  0.6632  0.5500  0.5500  0.3512  0.3512  0.1395  0.1395  0.0384  0.0143
  0.0143  0.0007  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -17.81191152
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80828.54086031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07155762
  PAW double counting   =     10800.47053931   -10825.42311034
  entropy T*S    EENTRO =        -0.00932413
  eigenvalues    EBANDS =     -1840.18827150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.36697007 eV

  energy without entropy =     -253.35764594  energy(sigma->0) =     -253.36230801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      1.9889: real time      1.9990
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     53.9442: real time     54.3201
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4858: real time      4.5123
    MIXING:  cpu time      0.2797: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     60.7056: real time     61.1196

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2475424E+00  (-0.1655881E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9544439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.866956      0.000000      1.829846 electrons x Angstroem
 Tr[quadrupol]      -950.976383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.288015 eV
 added-field ion interaction        -43.988920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19705E+01    rms(broyden)= 0.19705E+01
  rms(prec ) = 0.27414E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2160
  5.6830  3.2095  3.2095  3.2197  2.7094  2.3221  2.3221  2.3910  2.2629  1.9683
  1.6076  1.6076  1.2082  1.2082  1.0717  1.0717  1.0412  1.0412  0.4406  0.4406
  0.6285  0.6285  0.8410  0.7981  0.7981  0.7206  0.7206  0.7455  0.7455  0.4969
  0.4867  0.4867  0.3506  0.0627  0.0279  0.0279  0.0284  0.0067  0.0024  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -17.83240218
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80828.43737829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07626538
  PAW double counting   =     10800.38343956   -10825.33930911
  entropy T*S    EENTRO =        -0.00925341
  eigenvalues    EBANDS =     -1840.52028520
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.61451245 eV

  energy without entropy =     -253.60525904  energy(sigma->0) =     -253.60988574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      2.0178: real time      2.0279
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     56.4533: real time     56.8650
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3291: real time      4.3600
    MIXING:  cpu time      0.2748: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     63.0819: real time     63.5365

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1547230E+02  (-0.1347125E+03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5241295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.672503      0.000000     -0.791429 electrons x Angstroem
 Tr[quadrupol]      -975.950573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240944 eV
 added-field ion interaction         19.025717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14201E+00    rms(broyden)= 0.14197E+00
  rms(prec ) = 0.16223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2066
  5.6818  3.2243  3.2243  3.1220  2.7281  2.5493  2.2541  2.2541  2.2750  1.9684
  1.6877  1.6877  1.2589  1.2589  1.0069  1.0069  0.5122  0.5122  1.0220  1.0220
  0.9370  0.9370  0.0389  0.0600  0.0217  0.0217  0.0106  0.0021  0.0023  0.3487
  0.3487  0.3304  0.7037  0.7037  0.5168  0.5168  0.7990  0.7990  0.6970  0.6970
  0.7222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.22930552
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80714.04923288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.79380540
  PAW double counting   =     10756.97932585   -10781.89318556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2003.26664459
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.14221545 eV

  energy without entropy =     -238.14221545  energy(sigma->0) =     -238.14221545


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      2.0171: real time      2.0308
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.0761: real time     50.4523
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3346: real time      4.3612
    MIXING:  cpu time      0.2800: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time     56.7141: real time     57.1319

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1676378E+00  (-0.1696435E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5173175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.792917      0.000000     -0.848409 electrons x Angstroem
 Tr[quadrupol]      -963.517355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276887 eV
 added-field ion interaction         20.395497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96571E-01    rms(broyden)= 0.96568E-01
  rms(prec ) = 0.11979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2194
  5.8896  3.3935  3.2437  3.2437  2.7920  2.4832  2.4304  2.2444  2.2444  2.0197
  1.5674  1.5674  1.4031  1.4031  1.0648  1.0648  0.5038  0.5038  1.0229  1.0229
  0.9762  0.9762  0.7188  0.7188  0.7571  0.7571  0.7745  0.7745  0.4173  0.4173
  0.3530  0.5309  0.5309  0.6506  0.5972  0.0569  0.0392  0.0224  0.0224  0.0097
  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.56314231
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80699.79543874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.90930723
  PAW double counting   =     10747.40123738   -10772.35200397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2019.10050825
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.30985325 eV

  energy without entropy =     -238.30985325  energy(sigma->0) =     -238.30985325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      2.0195: real time      2.0316
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     57.2460: real time     57.6594
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3307: real time      4.3586
    MIXING:  cpu time      0.2963: real time      0.2983
    --------------------------------------------
      LOOP:  cpu time     63.8987: real time     64.3542

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1829960E-01  (-0.8477064E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5186707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.509091      0.000000     -0.714103 electrons x Angstroem
 Tr[quadrupol]      -953.972820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196161 eV
 added-field ion interaction         17.166807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68815E-01    rms(broyden)= 0.68815E-01
  rms(prec ) = 0.96025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  5.8888  3.4288  3.0565  3.0565  2.7991  2.4724  2.4043  2.2822  2.2822  2.0153
  1.5645  1.5645  1.4756  1.1863  1.1863  1.1042  1.1042  1.0717  0.9314  0.9314
  0.4708  0.4708  0.8710  0.8710  0.7165  0.7165  0.7970  0.7513  0.7513  0.4183
  0.4183  0.6346  0.6346  0.3777  0.4532  0.4915  0.0485  0.0520  0.0317  0.0317
  0.0083  0.0021  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.41517880
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80699.25235945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.81542117
  PAW double counting   =     10774.45446661   -10799.34930630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2016.43936529
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.29155365 eV

  energy without entropy =     -238.29155365  energy(sigma->0) =     -238.29155365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      2.0211: real time      2.0318
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     52.7294: real time     53.1523
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3300: real time      4.3589
    MIXING:  cpu time      0.3008: real time      0.3023
    --------------------------------------------
      LOOP:  cpu time     59.3878: real time     59.8517

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1558300E-01  (-0.2132509E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5245898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.500696      0.000000     -0.710130 electrons x Angstroem
 Tr[quadrupol]      -952.651112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193985 eV
 added-field ion interaction         17.071309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59799E-01    rms(broyden)= 0.59799E-01
  rms(prec ) = 0.89120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2256
  5.9622  3.4469  3.1804  3.1804  2.8837  2.4766  2.4173  2.2750  2.2750  1.8991
  1.8991  1.9977  1.5980  1.2335  1.2335  1.0435  1.0435  0.5193  0.5193  0.9988
  0.9988  0.9402  0.9402  0.0244  0.0552  0.0114  0.0114  0.0197  0.0054  0.0023
  0.4053  0.4053  0.3369  0.8788  0.8788  0.7108  0.7108  0.5208  0.5208  0.7755
  0.7755  0.6004  0.6004  0.7134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.32185642
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80698.51356088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.74447117
  PAW double counting   =     10787.08536098   -10811.95992029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2017.01858884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.27597065 eV

  energy without entropy =     -238.27597065  energy(sigma->0) =     -238.27597065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      2.0192: real time      2.0292
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     53.6717: real time     54.0402
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3294: real time      4.3580
    MIXING:  cpu time      0.2826: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     60.3095: real time     60.7189

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.8419446E-01  (-0.2808044E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5319960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.977504      0.000000     -0.462555 electrons x Angstroem
 Tr[quadrupol]      -945.503134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082304 eV
 added-field ion interaction         11.119685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67018E-01    rms(broyden)= 0.67018E-01
  rms(prec ) = 0.92394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1733
  3.0158  3.0158  3.3000  3.0558  2.6619  2.4366  2.2693  2.2693  1.8555  1.8555
  1.9325  1.9325  1.3698  1.3698  1.2865  0.9593  0.9593  0.9587  0.9587  0.4884
  0.4884  0.9306  0.9306  0.7712  0.7712  0.6234  0.6234  0.6696  0.6696  0.5761
  0.5761  0.4870  0.4870  0.2508  0.0492  0.0322  0.0322  0.0084  0.0005  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.48191367
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80706.91978381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.68510287
  PAW double counting   =     10798.44826705   -10823.30362433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2002.81645135
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.36016511 eV

  energy without entropy =     -238.36016511  energy(sigma->0) =     -238.36016511


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      2.0344: real time      2.0460
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     49.9822: real time     50.4503
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4016: real time      4.4277
    MIXING:  cpu time      0.2698: real time      0.2711
    --------------------------------------------
      LOOP:  cpu time     56.6946: real time     57.2018

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.8741969E+01  (-0.8707469E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4175954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.268706      0.000000     -1.073553 electrons x Angstroem
 Tr[quadrupol]      -945.117211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443342 eV
 added-field ion interaction         25.807878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30674E+01    rms(broyden)= 0.30674E+01
  rms(prec ) = 0.36633E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1432
  3.4409  2.9859  2.9859  2.7511  2.7511  2.4326  2.2074  2.2074  2.0638  2.0638
  1.7067  1.6666  1.5316  1.5316  0.9430  0.9430  0.4932  0.4932  1.0756  0.9924
  0.9924  0.9312  0.9312  0.7902  0.7902  0.6649  0.6649  0.6705  0.6705  0.5770
  0.5770  0.4951  0.4594  0.2548  0.0495  0.0335  0.0335  0.0005  0.0023  0.0054
  0.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.80906901
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80706.49682594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.70786495
  PAW double counting   =     10800.60255815   -10825.43462566
  entropy T*S    EENTRO =        -0.00450671
  eigenvalues    EBANDS =     -2026.35007853
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -247.10213393 eV

  energy without entropy =     -247.09762722  energy(sigma->0) =     -247.09988058


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      2.0288: real time      2.0388
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.8371: real time     50.2096
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4603: real time      4.4917
    MIXING:  cpu time      0.2845: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     56.6177: real time     57.0329

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8655038E+01  (-0.3279776E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4774472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.269524      0.000000     -1.073940 electrons x Angstroem
 Tr[quadrupol]      -983.796310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443662 eV
 added-field ion interaction         25.817185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10570E+01    rms(broyden)= 0.10570E+01
  rms(prec ) = 0.11849E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1206
  3.4531  3.0266  3.0266  2.7509  2.7509  2.4337  2.1550  2.1550  2.1718  2.1718
  1.7446  1.7446  1.4387  1.4387  1.2076  0.9031  0.9031  0.9644  0.9644  0.9317
  0.9317  0.6984  0.6984  0.5490  0.5490  0.4903  0.4903  0.7712  0.7712  0.6790
  0.6790  0.5347  0.4768  0.2531  0.0435  0.0330  0.0330  0.0182  0.0182  0.0084
  0.0023  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.81805620
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80731.50995519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.75902772
  PAW double counting   =     10803.98263255   -10828.83202736
  entropy T*S    EENTRO =        -0.00895387
  eigenvalues    EBANDS =     -1992.72028712
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.44709626 eV

  energy without entropy =     -238.43814239  energy(sigma->0) =     -238.44261932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      2.0224: real time      2.0328
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     51.8669: real time     52.2379
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4703: real time      4.4986
    MIXING:  cpu time      0.2920: real time      0.2938
    --------------------------------------------
      LOOP:  cpu time     58.6587: real time     59.0704

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4038641E+01  (-0.1280687E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2662366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.893678      0.000000     -1.369290 electrons x Angstroem
 Tr[quadrupol]      -995.316706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.721245 eV
 added-field ion interaction         32.917306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25363E+01    rms(broyden)= 0.25363E+01
  rms(prec ) = 0.30226E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0936
  3.4587  2.9595  2.9595  2.7149  2.7149  2.4062  2.2011  2.2011  2.1362  2.1362
  1.7808  1.7808  1.4154  1.4154  1.1750  0.7154  0.7154  0.9836  0.9836  0.9422
  0.9422  0.9195  0.9195  0.6393  0.6393  0.7278  0.7278  0.6946  0.6946  0.4444
  0.4444  0.5253  0.4664  0.2588  0.0337  0.0337  0.0317  0.0317  0.0313  0.0108
  0.0077  0.0024  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.64059324
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80725.23476954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.66132071
  PAW double counting   =     10798.16217661   -10822.97596815
  entropy T*S    EENTRO =        -0.00612343
  eigenvalues    EBANDS =     -2009.79737753
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.48573730 eV

  energy without entropy =     -242.47961387  energy(sigma->0) =     -242.48267558


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      2.0219: real time      2.0376
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.4747: real time     52.8630
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3372: real time      4.3640
    MIXING:  cpu time      0.3046: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     59.1450: real time     59.5774

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4283135E+01  (-0.1302376E+02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5323499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.278162      0.000000     -0.604827 electrons x Angstroem
 Tr[quadrupol]      -965.067174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140720 eV
 added-field ion interaction         14.539856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80452E-01    rms(broyden)= 0.80329E-01
  rms(prec ) = 0.10128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1014
  3.3231  2.9915  2.9915  2.8444  2.4854  2.4854  2.5372  2.2189  2.1817  2.1817
  1.7939  1.7939  1.3848  1.3848  1.2050  1.2050  0.6731  0.6731  1.0835  0.9786
  0.9249  0.9249  0.8879  0.8879  0.6669  0.6669  0.7496  0.7496  0.6838  0.6020
  0.6020  0.5023  0.3694  0.3694  0.2534  0.0345  0.0388  0.0388  0.0359  0.0359
  0.0099  0.0082  0.0021  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.84366901
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80725.37308483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.66058849
  PAW double counting   =     10799.86693169   -10824.71274521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1987.55237249
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.20260254 eV

  energy without entropy =     -238.20260254  energy(sigma->0) =     -238.20260254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      2.0313: real time      2.0422
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     50.6441: real time     51.0252
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3357: real time      4.3635
    MIXING:  cpu time      0.2795: real time      0.2812
    --------------------------------------------
      LOOP:  cpu time     57.2971: real time     57.7187

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8316113E-02  (-0.1275104E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5319467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.268962      0.000000     -0.600474 electrons x Angstroem
 Tr[quadrupol]      -981.579253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138701 eV
 added-field ion interaction         14.435199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72720E-01    rms(broyden)= 0.72715E-01
  rms(prec ) = 0.96271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0922
  3.3039  3.0453  3.0453  2.6306  2.4316  2.2768  2.2768  2.1407  1.9089  1.8367
  1.8367  1.5700  1.5700  1.5584  1.5584  1.0159  1.0159  0.7511  0.7511  0.7535
  0.7535  0.7446  0.7446  0.6199  0.6199  0.6312  0.5390  0.4914  0.4388  0.2800
  0.3295  0.0368  0.0459  0.0459  0.0406  0.0305  0.0079  0.0064  0.0016  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.74103044
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80743.04247356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.64979017
  PAW double counting   =     10803.12499025   -10828.00444313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1969.74422361
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21091865 eV

  energy without entropy =     -238.21091865  energy(sigma->0) =     -238.21091865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      2.0256: real time      2.0391
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     55.3577: real time     55.7825
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3347: real time      4.3597
    MIXING:  cpu time      0.2731: real time      0.2771
    --------------------------------------------
      LOOP:  cpu time     61.9975: real time     62.4647

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.2335939E-01  (-0.2016698E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5305225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.287504      0.000000     -0.609248 electrons x Angstroem
 Tr[quadrupol]      -991.076279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142784 eV
 added-field ion interaction         14.646123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71055E-01    rms(broyden)= 0.71055E-01
  rms(prec ) = 0.94818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1010
  3.2811  3.0307  3.0307  2.7652  2.4337  2.2919  2.2919  2.1982  1.9253  1.8458
  1.8458  1.6071  1.6071  1.4507  1.4507  1.0828  1.0828  0.7966  0.7966  0.8897
  0.8897  0.8252  0.8252  0.6955  0.6500  0.6500  0.5195  0.5195  0.5449  0.4802
  0.3294  0.3002  0.0346  0.0429  0.0429  0.0338  0.0282  0.0158  0.0081  0.0004
  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.94787179
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80754.51757561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.70265847
  PAW double counting   =     10793.05957674   -10817.95197661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1958.49252483
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.18755926 eV

  energy without entropy =     -238.18755926  energy(sigma->0) =     -238.18755926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      2.0296: real time      2.0399
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     51.2790: real time     51.6566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3287: real time      4.3602
    MIXING:  cpu time      0.2830: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time     57.9272: real time     58.3486

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2165960E-01  (-0.1431774E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5329584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.293957      0.000000     -0.612301 electrons x Angstroem
 Tr[quadrupol]     -1009.171152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144219 eV
 added-field ion interaction         14.719534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76851E-01    rms(broyden)= 0.76851E-01
  rms(prec ) = 0.99419E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1183
  3.2929  2.8882  2.8882  2.9211  2.5142  2.4307  2.4307  2.1897  1.8367  1.8367
  1.9141  1.8336  1.8336  1.4928  1.4928  1.4395  0.8277  0.8277  0.9788  0.9788
  0.9590  0.8240  0.7065  0.7065  0.7202  0.6708  0.5260  0.5260  0.6006  0.5262
  0.4717  0.3762  0.2992  0.0355  0.0419  0.0419  0.0341  0.0265  0.0182  0.0081
  0.0022  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.01984819
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80774.89003827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.73090950
  PAW double counting   =     10784.01652344   -10808.91037581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1938.19717749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16589965 eV

  energy without entropy =     -238.16589965  energy(sigma->0) =     -238.16589965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      2.0288: real time      2.0420
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     49.1806: real time     49.5619
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3314: real time      4.3628
    MIXING:  cpu time      0.2929: real time      0.2947
    --------------------------------------------
      LOOP:  cpu time     55.8398: real time     56.2676

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4335816E-01  (-0.1032715E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5339379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036680      0.000000     -0.490558 electrons x Angstroem
 Tr[quadrupol]     -1012.412805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092570 eV
 added-field ion interaction         11.792852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76515E-01    rms(broyden)= 0.76515E-01
  rms(prec ) = 0.98509E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1254
  3.2913  2.9124  2.9124  2.9684  2.5706  2.3697  2.3697  2.0724  2.0724  1.8549
  1.8549  1.9151  1.6612  1.6612  1.5009  1.5009  1.2049  0.8739  0.8739  0.9831
  0.9831  0.8565  0.8565  0.6978  0.6978  0.7053  0.6699  0.5607  0.5607  0.6032
  0.3872  0.3872  0.4999  0.2931  0.0368  0.0419  0.0419  0.0340  0.0263  0.0191
  0.0081  0.0022  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.14481432
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80786.27661359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.75254957
  PAW double counting   =     10788.67256157   -10813.56221140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1924.00476907
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.20925781 eV

  energy without entropy =     -238.20925781  energy(sigma->0) =     -238.20925781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      2.0301: real time      2.0424
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     51.5700: real time     51.9518
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3338: real time      4.3598
    MIXING:  cpu time      0.3019: real time      0.3033
    --------------------------------------------
      LOOP:  cpu time     58.2425: real time     58.6641

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.8685137E-02  (-0.2544459E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5325628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.993305      0.000000     -0.470033 electrons x Angstroem
 Tr[quadrupol]     -1014.278458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084986 eV
 added-field ion interaction         11.299437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75038E-01    rms(broyden)= 0.75038E-01
  rms(prec ) = 0.97207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1421
  3.3019  2.9077  2.9077  3.0245  2.6478  2.3352  2.3352  2.2363  2.2363  1.9920
  1.9920  1.9269  1.8529  1.8529  1.4753  1.4753  1.2071  0.8108  0.8108  0.9833
  0.9833  0.9251  0.9251  0.7034  0.7034  0.8062  0.6764  0.6764  0.5601  0.5601
  0.6081  0.4071  0.4071  0.5002  0.2905  0.0416  0.0416  0.0330  0.0356  0.0261
  0.0179  0.0081  0.0021  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.65898351
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80789.46032084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.77806855
  PAW double counting   =     10790.17631548   -10815.06851361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1920.36688682
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21794295 eV

  energy without entropy =     -238.21794295  energy(sigma->0) =     -238.21794295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      2.0232: real time      2.0361
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.6114: real time     51.9839
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3306: real time      4.3569
    MIXING:  cpu time      0.2834: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     58.2545: real time     58.6675

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2782425E-01  (-0.5197396E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5323674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062247      0.000000     -0.502656 electrons x Angstroem
 Tr[quadrupol]     -1020.715862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097193 eV
 added-field ion interaction         12.083691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74100E-01    rms(broyden)= 0.74100E-01
  rms(prec ) = 0.96470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1481
  3.6791  3.2186  2.7102  2.7102  2.5308  2.3700  2.3700  2.2081  1.9990  1.8068
  1.8068  1.7546  1.5654  1.5654  1.5186  1.2339  1.2339  0.9534  0.9534  0.7455
  0.7455  0.8156  0.7347  0.7347  0.6146  0.6146  0.6492  0.5809  0.5809  0.4279
  0.2935  0.0343  0.0382  0.0382  0.0281  0.0234  0.0234  0.0080  0.0005  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.43103068
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80794.84344495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.79376762
  PAW double counting   =     10788.40096776   -10813.29026700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1915.74658359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.19011869 eV

  energy without entropy =     -238.19011869  energy(sigma->0) =     -238.19011869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      2.0159: real time      2.0263
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     48.3146: real time     48.6764
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.4852: real time      4.5143
    MIXING:  cpu time      0.2791: real time      0.2810
    --------------------------------------------
      LOOP:  cpu time     55.1019: real time     55.5052

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5244085E-03  (-0.6305511E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327076 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033562      0.000000     -0.489082 electrons x Angstroem
 Tr[quadrupol]     -1023.539708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092014 eV
 added-field ion interaction         11.757383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72453E-01    rms(broyden)= 0.72453E-01
  rms(prec ) = 0.94970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1721
  4.3220  2.9570  2.7511  2.7511  2.7316  2.4428  2.4428  2.2821  2.0622  1.8821
  1.7117  1.7117  1.6120  1.6120  1.5600  1.1968  1.1968  0.7751  0.7751  0.9751
  0.9751  0.9744  0.7888  0.7888  0.7918  0.6687  0.6687  0.6495  0.5661  0.4546
  0.4546  0.3246  0.0475  0.0329  0.0329  0.0348  0.0206  0.0206  0.0004  0.0023
  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.10990139
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80798.53367615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80132728
  PAW double counting   =     10788.69295596   -10813.58098928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1911.74457310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.19064310 eV

  energy without entropy =     -238.19064310  energy(sigma->0) =     -238.19064310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      2.0297: real time      2.0411
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     48.6066: real time     48.9598
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3396: real time      4.3641
    MIXING:  cpu time      0.2829: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     55.2677: real time     55.6599

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5752375E-02  (-0.3935196E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5326900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.043778      0.000000     -0.493916 electrons x Angstroem
 Tr[quadrupol]     -1027.148214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093842 eV
 added-field ion interaction         11.873594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72913E-01    rms(broyden)= 0.72913E-01
  rms(prec ) = 0.95305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2119
  5.3585  2.8541  2.8541  2.7814  2.7814  2.5671  2.4739  2.2825  2.0408  1.8849
  1.7130  1.7130  1.5916  1.5916  1.4101  1.4101  1.5161  1.1354  1.0587  1.0587
  0.7824  0.7824  0.8609  0.8609  0.7656  0.7656  0.6419  0.6419  0.5809  0.5809
  0.6346  0.4165  0.3108  0.0366  0.0377  0.0377  0.0291  0.0291  0.0188  0.0075
  0.0023  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.22428414
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80802.08777586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.79876860
  PAW double counting   =     10787.44473996   -10812.33394945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1908.29536891
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.18489072 eV

  energy without entropy =     -238.18489072  energy(sigma->0) =     -238.18489072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      2.0233: real time      2.0344
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     49.5000: real time     49.8805
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3527: real time      4.3838
    MIXING:  cpu time      0.2887: real time      0.2902
    --------------------------------------------
      LOOP:  cpu time     56.1715: real time     56.5957

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5291093E-02  (-0.2668526E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5328185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.071750      0.000000     -0.507153 electrons x Angstroem
 Tr[quadrupol]     -1030.873189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098939 eV
 added-field ion interaction         12.191791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73609E-01    rms(broyden)= 0.73609E-01
  rms(prec ) = 0.96032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2142
  5.3436  3.0842  3.0842  2.7067  2.7067  2.4730  2.4730  2.2917  2.0452  1.7246
  1.7246  1.8956  1.8016  1.6581  1.4134  1.4134  1.4162  1.1414  1.0201  1.0201
  0.7936  0.7936  1.0332  0.7868  0.7868  0.7838  0.7838  0.6555  0.6555  0.6545
  0.5329  0.5329  0.4602  0.3130  0.0448  0.0448  0.0298  0.0317  0.0317  0.0155
  0.0076  0.0024  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.53738394
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80805.07006711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80315914
  PAW double counting   =     10787.16706946   -10812.05805024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1905.62350562
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.17959963 eV

  energy without entropy =     -238.17959963  energy(sigma->0) =     -238.17959963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      2.0215: real time      2.0322
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     49.1957: real time     49.5702
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3311: real time      4.3610
    MIXING:  cpu time      0.3064: real time      0.3082
    --------------------------------------------
      LOOP:  cpu time     55.8612: real time     56.2782

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1709608E-02  (-0.2912443E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5331216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.083133      0.000000     -0.512539 electrons x Angstroem
 Tr[quadrupol]     -1033.248797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101052 eV
 added-field ion interaction         12.321284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74624E-01    rms(broyden)= 0.74624E-01
  rms(prec ) = 0.97016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2706
  6.0763  3.9473  2.9965  2.9965  2.6714  2.4583  2.4583  2.2556  2.2556  2.1206
  1.8918  1.7423  1.7423  1.5194  1.5194  1.5282  1.4173  1.4173  1.0295  1.0295
  0.7887  0.7887  0.9710  0.9710  0.9440  0.7762  0.7762  0.7878  0.6539  0.6539
  0.6885  0.5780  0.5175  0.4252  0.3068  0.0344  0.0405  0.0405  0.0317  0.0317
  0.0155  0.0076  0.0024  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.66476462
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80806.78946932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80339215
  PAW double counting   =     10787.86306727   -10812.75573981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1904.03173496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.18130924 eV

  energy without entropy =     -238.18130924  energy(sigma->0) =     -238.18130924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      2.0221: real time      2.0326
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     51.5984: real time     51.9741
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.3462: real time      4.3751
    MIXING:  cpu time      0.2804: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     58.2544: real time     58.6709

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4398123E-02  (-0.3830075E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5332466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.114866      0.000000     -0.527555 electrons x Angstroem
 Tr[quadrupol]     -1036.181082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107060 eV
 added-field ion interaction         12.682265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76033E-01    rms(broyden)= 0.76033E-01
  rms(prec ) = 0.98323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
  6.4115  4.1337  2.5707  2.5707  2.4948  2.4948  2.3225  2.3225  2.1560  1.9226
  1.7887  1.5688  1.5688  1.4691  1.1985  1.1985  1.2796  1.2796  0.7646  0.7646
  0.9770  0.8996  0.7568  0.7568  0.7786  0.7786  0.7260  0.7260  0.5752  0.4479
  0.3019  0.0442  0.0442  0.0222  0.0424  0.0225  0.0225  0.0016  0.0026  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.01973743
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80808.61646120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80476477
  PAW double counting   =     10788.03077852   -10812.92365462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.55648680
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.17691112 eV

  energy without entropy =     -238.17691112  energy(sigma->0) =     -238.17691112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      2.0228: real time      2.0333
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.5664: real time     49.9308
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3318: real time      4.3722
    MIXING:  cpu time      0.2749: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     56.2028: real time     56.6194

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9859416E-02  (-0.2311576E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.166509      0.000000     -0.551993 electrons x Angstroem
 Tr[quadrupol]     -1038.012581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117208 eV
 added-field ion interaction         13.269732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76598E-01    rms(broyden)= 0.76598E-01
  rms(prec ) = 0.98931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2583
  6.5821  4.2935  2.5990  2.5990  2.5097  2.5097  2.1654  2.1654  1.8644  1.8644
  1.8811  1.7078  1.5604  1.5604  1.2732  1.2732  1.4107  1.4107  0.7495  0.7495
  0.9779  0.8243  0.8243  0.8760  0.8760  0.8361  0.7277  0.7277  0.6798  0.5631
  0.4503  0.2767  0.0488  0.0488  0.0471  0.0229  0.0207  0.0207  0.0073  0.0025
  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.59705587
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.12474503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80843914
  PAW double counting   =     10787.61006351   -10812.50353556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.61874043
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16705170 eV

  energy without entropy =     -238.16705170  energy(sigma->0) =     -238.16705170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      2.0255: real time      2.0364
    SETDIJ:  cpu time      0.0062: real time      0.0067
     EDDAV:  cpu time     51.0343: real time     51.4121
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3507: real time      4.3768
    MIXING:  cpu time      0.2811: real time      0.2830
    --------------------------------------------
      LOOP:  cpu time     57.6984: real time     58.1156

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4183569E-03  (-0.2091528E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.169154      0.000000     -0.553244 electrons x Angstroem
 Tr[quadrupol]     -1038.131340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117740 eV
 added-field ion interaction         13.299819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76578E-01    rms(broyden)= 0.76578E-01
  rms(prec ) = 0.98923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2323
  6.5049  4.2686  2.5969  2.5969  2.4977  2.4977  2.1563  2.1563  1.9389  1.9389
  1.8532  1.5641  1.5641  1.6943  1.5225  1.5225  1.2476  1.2476  0.7556  0.7556
  1.0001  0.8221  0.8221  0.8610  0.8189  0.8189  0.7197  0.7197  0.6767  0.5981
  0.4503  0.2865  0.0804  0.0804  0.0319  0.0319  0.0214  0.0100  0.0106  0.0106
  0.0029  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.62661147
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.17559759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80841831
  PAW double counting   =     10787.60000317   -10812.49346427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.59701523
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16663334 eV

  energy without entropy =     -238.16663334  energy(sigma->0) =     -238.16663334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      2.0227: real time      2.0345
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     38.8091: real time     39.1010
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3325: real time      4.3584
    MIXING:  cpu time      0.2946: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     45.4655: real time     45.7964

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1946436E-03  (-0.4353377E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.168500      0.000000     -0.552935 electrons x Angstroem
 Tr[quadrupol]     -1038.115613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117609 eV
 added-field ion interaction         13.292379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76600E-01    rms(broyden)= 0.76600E-01
  rms(prec ) = 0.98939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  6.5024  3.9587  2.5701  2.5701  2.5972  2.5039  2.1995  2.1995  2.0474  2.0474
  1.7333  1.7333  1.5288  1.5288  1.2883  1.2883  1.4862  1.4862  0.7780  0.7780
  0.2663  0.2663  0.9890  0.8403  0.8403  0.7232  0.7232  0.8852  0.8592  0.7396
  0.6804  0.5717  0.4259  0.4259  0.0713  0.0713  0.0230  0.0303  0.0303  0.0174
  0.0059  0.0030  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.61930283
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.17401005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80822331
  PAW double counting   =     10787.63208802   -10812.52557858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.59126431
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16682799 eV

  energy without entropy =     -238.16682799  energy(sigma->0) =     -238.16682799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      2.0216: real time      2.0338
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     46.2799: real time     46.6101
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3486: real time      4.3751
    MIXING:  cpu time      0.3012: real time      0.3031
    --------------------------------------------
      LOOP:  cpu time     52.9579: real time     53.3288

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1088277E-02  (-0.8524950E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5328859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.166049      0.000000     -0.551775 electrons x Angstroem
 Tr[quadrupol]     -1038.119239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117116 eV
 added-field ion interaction         13.264497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76811E-01    rms(broyden)= 0.76811E-01
  rms(prec ) = 0.99116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2162
  6.4492  3.9518  2.6276  2.6276  2.5206  2.5206  2.1610  2.1610  2.0846  2.0846
  1.5739  1.5739  1.7237  1.6365  1.5861  1.5861  1.2152  1.2152  0.8685  0.8685
  0.5701  0.5701  0.9876  0.9065  0.9065  0.7248  0.7248  0.8722  0.7639  0.7639
  0.7149  0.5621  0.4443  0.4443  0.3192  0.0453  0.0453  0.0224  0.0311  0.0311
  0.0094  0.0094  0.0058  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.59191390
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.24314343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80751400
  PAW double counting   =     10787.80315556   -10812.69688790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.49487919
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16791626 eV

  energy without entropy =     -238.16791626  energy(sigma->0) =     -238.16791626


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      2.0231: real time      2.0331
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     50.3746: real time     50.7905
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3215: real time      4.3599
    MIXING:  cpu time      0.2844: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     57.0100: real time     57.4759

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1197150E-02  (-0.4395259E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5331586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.171432      0.000000     -0.554322 electrons x Angstroem
 Tr[quadrupol]     -1038.525723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118200 eV
 added-field ion interaction         13.325740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77522E-01    rms(broyden)= 0.77522E-01
  rms(prec ) = 0.99766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2411
  6.2849  3.5076  2.2023  2.2023  2.6596  2.4820  2.4260  2.4260  2.1162  2.1162
  1.8232  1.8232  1.8051  1.0572  1.0572  1.3403  1.3403  1.3286  1.1588  0.8541
  0.8541  0.9639  0.4174  0.4174  0.7784  0.7784  0.7958  0.7604  0.6115  0.5371
  0.4397  0.1077  0.0513  0.0513  0.0251  0.0147  0.0147  0.0104  0.0015  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.65207244
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.50175115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80534019
  PAW double counting   =     10788.27809395   -10813.17256066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.29471899
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16911341 eV

  energy without entropy =     -238.16911341  energy(sigma->0) =     -238.16911341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      2.0233: real time      2.0358
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     49.4986: real time     49.8865
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3328: real time      4.3603
    MIXING:  cpu time      0.2710: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time     56.1321: real time     56.5616

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3559969E-02  (-0.3545983E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5331653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.192252      0.000000     -0.564174 electrons x Angstroem
 Tr[quadrupol]     -1039.158409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122439 eV
 added-field ion interaction         13.562575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77892E-01    rms(broyden)= 0.77892E-01
  rms(prec ) = 0.10013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  6.3069  3.4111  2.5646  2.5646  2.6567  2.4807  2.3014  2.3014  2.1954  2.1954
  1.8388  1.7780  1.7780  1.3198  1.3198  1.5608  1.0273  1.0273  1.1825  1.1825
  0.9798  0.9798  0.8555  0.8555  0.7959  0.7120  0.7120  0.4274  0.4274  0.6041
  0.5691  0.4395  0.1038  0.0321  0.0421  0.0421  0.0135  0.0131  0.0131  0.0014
  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.88466858
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.64438893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80231199
  PAW double counting   =     10788.34715230   -10813.24136904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.37833914
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16555344 eV

  energy without entropy =     -238.16555344  energy(sigma->0) =     -238.16555344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      2.0249: real time      2.0353
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     49.4043: real time     49.9411
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3348: real time      4.3665
    MIXING:  cpu time      0.2852: real time      0.2870
    --------------------------------------------
      LOOP:  cpu time     56.0556: real time     56.6364

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9042465E-03  (-0.1528411E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.163588      0.000000     -0.550610 electrons x Angstroem
 Tr[quadrupol]     -1037.336717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116622 eV
 added-field ion interaction         13.236502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76671E-01    rms(broyden)= 0.76671E-01
  rms(prec ) = 0.98942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2754
  6.2998  3.8189  2.5458  2.5458  2.1178  2.1178  2.6537  2.5125  2.3489  2.2367
  1.8921  1.8921  1.6858  1.6858  1.8122  1.6184  0.9249  0.9249  1.2005  1.0044
  1.0044  0.9298  0.9298  1.0551  0.8145  0.8145  0.7061  0.7061  0.4263  0.4263
  0.6299  0.5694  0.4345  0.1202  0.0424  0.0424  0.0311  0.0191  0.0108  0.0108
  0.0008  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.56441240
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80808.63226380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80654220
  PAW double counting   =     10788.19889140   -10813.09289581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1903.07555488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16645769 eV

  energy without entropy =     -238.16645769  energy(sigma->0) =     -238.16645769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      2.0226: real time      2.0368
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     50.1008: real time     50.4887
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3416: real time      4.3710
    MIXING:  cpu time      0.2908: real time      0.2928
    --------------------------------------------
      LOOP:  cpu time     56.7629: real time     57.1965

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3782111E-04  (-0.3031248E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.162104      0.000000     -0.549908 electrons x Angstroem
 Tr[quadrupol]     -1037.226019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116325 eV
 added-field ion interaction         13.219620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76423E-01    rms(broyden)= 0.76423E-01
  rms(prec ) = 0.98724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2535
  6.7854  4.0340  2.7157  2.5181  2.5181  2.5111  2.2468  2.2468  2.3503  2.1658
  1.5908  1.5908  1.8823  1.7512  1.7512  1.6433  0.7423  0.7423  1.1506  1.0764
  0.9716  0.9716  0.9675  0.9675  0.8140  0.8140  0.7098  0.7098  0.5661  0.5158
  0.5158  0.4307  0.4307  0.1703  0.1703  0.0447  0.0354  0.0299  0.0299  0.0118
  0.0058  0.0009  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.54782792
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80808.57477617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80653698
  PAW double counting   =     10788.16922264   -10813.06319671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1903.11644533
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16641987 eV

  energy without entropy =     -238.16641987  energy(sigma->0) =     -238.16641987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      2.0203: real time      2.0331
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     49.5379: real time     49.8981
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3366: real time      4.3618
    MIXING:  cpu time      0.3047: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     56.2057: real time     56.6053

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9224226E-03  (-0.5057828E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.151495      0.000000     -0.544888 electrons x Angstroem
 Tr[quadrupol]     -1036.294748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114211 eV
 added-field ion interaction         13.098939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76437E-01    rms(broyden)= 0.76437E-01
  rms(prec ) = 0.98619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2816
  7.2494  4.0375  2.8647  2.8647  2.7160  2.5077  2.2947  2.2947  2.3390  2.1597
  1.5500  1.5500  1.9193  1.7895  1.7895  1.6670  0.4752  0.4752  0.9761  0.9761
  1.2187  1.1525  0.9500  0.9500  0.9631  0.7940  0.7940  0.3127  0.3127  0.8276
  0.8276  0.6654  0.6654  0.5658  0.4510  0.2946  0.0339  0.0347  0.0347  0.0192
  0.0154  0.0066  0.0014  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.42926133
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80808.00564844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80568113
  PAW double counting   =     10788.73895259   -10813.63258861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1903.56556625
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16549745 eV

  energy without entropy =     -238.16549745  energy(sigma->0) =     -238.16549745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      2.0198: real time      2.0312
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     50.0959: real time     50.4768
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3431: real time      4.3685
    MIXING:  cpu time      0.2769: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     56.7422: real time     57.1648

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2046191E-02  (-0.5784628E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5324023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.112073      0.000000     -0.526234 electrons x Angstroem
 Tr[quadrupol]     -1033.261709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106524 eV
 added-field ion interaction         12.650492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75480E-01    rms(broyden)= 0.75480E-01
  rms(prec ) = 0.97447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3186
  7.4724  4.0337  2.9244  2.9244  2.6147  2.6147  1.5635  1.5635  2.3308  2.1444
  2.1444  1.8690  1.8690  1.6646  1.6646  1.4403  1.4403  0.7063  0.7063  1.0088
  1.0088  0.8197  0.8197  0.8968  0.8968  0.7434  0.7434  0.6914  0.5477  0.3512
  0.1721  0.1721  0.0531  0.0531  0.0282  0.0179  0.0179  0.0066  0.0029  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.98849985
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80806.04427018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80491393
  PAW double counting   =     10789.68702758   -10814.57907978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1905.08495346
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16345126 eV

  energy without entropy =     -238.16345126  energy(sigma->0) =     -238.16345126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      2.0210: real time      2.0314
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     51.5733: real time     51.9880
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3396: real time      4.3672
    MIXING:  cpu time      0.2753: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     58.2156: real time     58.6696

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4979740E-02  (-0.2820065E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5326635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.121347      0.000000     -0.530622 electrons x Angstroem
 Tr[quadrupol]     -1033.066614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108309 eV
 added-field ion interaction         12.755993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75421E-01    rms(broyden)= 0.75421E-01
  rms(prec ) = 0.97327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3250
  7.5995  4.0227  2.9505  2.9505  2.6414  2.6414  1.5853  1.5853  2.3313  2.0994
  2.0994  1.8859  1.8859  1.7430  1.7430  1.6655  1.4094  1.2787  0.7432  0.7432
  0.9774  0.9774  0.8891  0.8891  0.8758  0.7488  0.7488  0.6142  0.6142  0.4452
  0.4452  0.2634  0.0673  0.0673  0.0216  0.0216  0.0194  0.0194  0.0110  0.0030
  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.09221675
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80805.48470412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80327475
  PAW double counting   =     10790.20738801   -10815.09792899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1905.74312872
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.15847152 eV

  energy without entropy =     -238.15847152  energy(sigma->0) =     -238.15847152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      2.0201: real time      2.0320
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     48.6066: real time     48.9607
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3425: real time      4.3766
    MIXING:  cpu time      0.2765: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     55.2522: real time     55.6572

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3524182E-02  (-0.1110991E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5328262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.106378      0.000000     -0.523539 electrons x Angstroem
 Tr[quadrupol]     -1033.231733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105436 eV
 added-field ion interaction         12.585708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74941E-01    rms(broyden)= 0.74941E-01
  rms(prec ) = 0.96927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3452
  7.6167  4.3628  3.0419  3.0419  2.6914  2.5690  1.6756  1.6756  2.3466  2.3466
  2.1229  1.8339  1.8339  1.8928  1.5486  1.5486  1.4397  1.4397  0.6777  0.6777
  1.0394  1.0394  0.9190  0.9190  0.8926  0.8926  0.8685  0.7414  0.7414  0.6332
  0.6332  0.4203  0.1000  0.1000  0.0687  0.0298  0.0358  0.0160  0.0160  0.0033
  0.0030  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.92480480
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80806.45294971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80612340
  PAW double counting   =     10789.39102051   -10814.28095692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1904.61444859
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16199570 eV

  energy without entropy =     -238.16199570  energy(sigma->0) =     -238.16199570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      2.2037: real time      2.2472
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     50.4192: real time     50.8078
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3299: real time      4.3599
    MIXING:  cpu time      0.2920: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     57.2538: real time     57.7181

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6523653E-03  (-0.3685789E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5328138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.114861      0.000000     -0.527553 electrons x Angstroem
 Tr[quadrupol]     -1033.703767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107059 eV
 added-field ion interaction         12.682202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74839E-01    rms(broyden)= 0.74839E-01
  rms(prec ) = 0.96916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3491
  7.6105  4.4164  3.1130  3.1130  1.8620  1.8620  2.7090  2.5623  2.4396  2.3100
  2.1961  1.8358  1.8358  1.8626  1.7864  1.3975  1.3975  1.4643  1.1832  1.1832
  0.7634  0.7634  0.9297  0.9297  0.6140  0.6140  0.8557  0.8097  0.8097  0.6813
  0.6813  0.4668  0.4668  0.1441  0.1441  0.0423  0.0559  0.0559  0.0160  0.0160
  0.0068  0.0027  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.01967606
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80806.98663004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80652384
  PAW double counting   =     10788.88248603   -10813.77223255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1904.17557747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16134333 eV

  energy without entropy =     -238.16134333  energy(sigma->0) =     -238.16134333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      2.0191: real time      2.0344
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     50.9744: real time     51.3864
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3381: real time      4.3624
    MIXING:  cpu time      0.3022: real time      0.3037
    --------------------------------------------
      LOOP:  cpu time     57.6403: real time     58.0934

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3686539E-03  (-0.1682399E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5327022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119020      0.000000     -0.529521 electrons x Angstroem
 Tr[quadrupol]     -1033.938120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107860 eV
 added-field ion interaction         12.729520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74502E-01    rms(broyden)= 0.74502E-01
  rms(prec ) = 0.96681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4083
  7.3198  5.9414  3.1586  3.1586  2.3426  2.3426  2.9620  2.6047  2.4675  2.2590
  2.1366  1.9128  1.8429  1.8429  1.7566  1.4805  1.3802  1.3802  1.1246  1.1246
  1.2550  1.2550  0.9385  0.9385  0.4394  0.4394  0.8639  0.8176  0.8176  0.6513
  0.6513  0.5767  0.5767  0.4886  0.4886  0.0573  0.0573  0.0349  0.0261  0.0261
  0.0116  0.0116  0.0027  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.06619361
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80807.27564123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80740590
  PAW double counting   =     10788.42383270   -10813.31320730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1903.93396916
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16097468 eV

  energy without entropy =     -238.16097468  energy(sigma->0) =     -238.16097468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      2.0310: real time      2.0430
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.1685: real time     50.5312
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3379: real time      4.3633
    MIXING:  cpu time      0.2821: real time      0.2840
    --------------------------------------------
      LOOP:  cpu time     56.8256: real time     57.2277

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1782233E-02  (-0.3166063E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5324185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.127893      0.000000     -0.533719 electrons x Angstroem
 Tr[quadrupol]     -1034.840791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109577 eV
 added-field ion interaction         12.830449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72934E-01    rms(broyden)= 0.72934E-01
  rms(prec ) = 0.95575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3566
  7.3288  3.5962  3.3691  3.3691  2.3095  2.3095  2.4465  2.4465  2.2998  2.0018
  2.0018  1.7785  1.7785  1.4583  1.4583  1.2909  1.2909  1.1114  1.1114  1.0799
  0.8249  0.8249  0.9209  0.9209  0.8501  0.6177  0.6177  0.4690  0.4690  0.6091
  0.6091  0.5109  0.0646  0.0646  0.0186  0.0123  0.0123  0.0010  0.0042  0.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.16540525
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80809.15211072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.81121612
  PAW double counting   =     10785.78960056   -10810.67721082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1902.16406809
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16275691 eV

  energy without entropy =     -238.16275691  energy(sigma->0) =     -238.16275691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      2.0187: real time      2.0287
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     49.2343: real time     49.5925
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3412: real time      4.3702
    MIXING:  cpu time      0.2713: real time      0.2728
    --------------------------------------------
      LOOP:  cpu time     55.8718: real time     56.2706

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2067924E-01  (-0.3534781E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5277200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.864606      0.000000     -0.409132 electrons x Angstroem
 Tr[quadrupol]     -1006.803888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064390 eV
 added-field ion interaction          9.835407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66232E-01    rms(broyden)= 0.66232E-01
  rms(prec ) = 0.88074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3672
  7.2846  3.6061  3.3175  3.3175  2.5200  2.5200  2.5608  2.5608  2.2125  2.0214
  2.0214  1.4966  1.4966  1.7974  1.7974  1.4484  1.3663  1.3663  1.0952  1.0952
  0.8959  0.8959  1.0967  0.8814  0.8814  0.6475  0.6475  0.5314  0.5314  0.7077
  0.5624  0.5121  0.1739  0.0647  0.0647  0.0138  0.0138  0.0195  0.0009  0.0048
  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.21554969
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80785.48685452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80918720
  PAW double counting   =     10789.56384879   -10814.44597822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1922.90359989
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.18343615 eV

  energy without entropy =     -238.18343615  energy(sigma->0) =     -238.18343615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      2.0179: real time      2.0280
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     48.3232: real time     48.6786
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3314: real time      4.3560
    MIXING:  cpu time      0.2845: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     54.9638: real time     55.3555

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3948411E-01  (-0.8121340E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5292584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.987860      0.000000     -0.467456 electrons x Angstroem
 Tr[quadrupol]     -1012.028190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084057 eV
 added-field ion interaction         11.237491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63208E-01    rms(broyden)= 0.63208E-01
  rms(prec ) = 0.85861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3802
  7.5077  3.5179  3.5179  3.5891  2.5499  2.5499  2.6355  2.4931  2.4045  2.0558
  2.0558  1.8446  1.8446  1.4255  1.4255  1.5577  1.4193  1.4193  1.2261  1.0874
  1.0874  0.8536  0.8536  0.5795  0.5795  0.9440  0.8244  0.8244  0.6667  0.6667
  0.5620  0.4445  0.4445  0.3054  0.0769  0.0769  0.0080  0.0080  0.0186  0.0007
  0.0071  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.59796678
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80789.54804763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80276152
  PAW double counting   =     10786.10900149   -10810.98744586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1920.18259914
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.14395203 eV

  energy without entropy =     -238.14395203  energy(sigma->0) =     -238.14395203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      2.0186: real time      2.0307
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     49.6820: real time     50.0836
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3227: real time      4.3614
    MIXING:  cpu time      0.2914: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     56.3221: real time     56.7772

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4475935E-01  (-0.1327520E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5288573 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.162018      0.000000     -0.549867 electrons x Angstroem
 Tr[quadrupol]     -1021.590080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116308 eV
 added-field ion interaction         13.218641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62160E-01    rms(broyden)= 0.62160E-01
  rms(prec ) = 0.85583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4054
  7.2670  4.9807  3.2701  3.2701  3.1392  2.6254  2.6254  2.4487  2.3267  2.0485
  2.0485  1.9361  1.9361  1.3750  1.3750  1.5492  1.4367  1.4367  1.1558  1.1558
  1.2045  0.7282  0.7282  0.9635  0.9635  0.5868  0.5868  0.8770  0.7302  0.7302
  0.7655  0.7655  0.4406  0.5663  0.2188  0.0613  0.0613  0.0214  0.0066  0.0066
  0.0003  0.0068  0.0068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.54686628
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80796.71268803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80575209
  PAW double counting   =     10782.13611250   -10807.01190547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1914.92774086
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.09919268 eV

  energy without entropy =     -238.09919268  energy(sigma->0) =     -238.09919268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      2.0168: real time      2.0316
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.0341: real time     51.4202
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3342: real time      4.3611
    MIXING:  cpu time      0.3046: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     57.6956: real time     58.1249

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1985862E-01  (-0.2315946E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5289254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.313293      0.000000     -0.621451 electrons x Angstroem
 Tr[quadrupol]     -1030.543588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148561 eV
 added-field ion interaction         14.939487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62711E-01    rms(broyden)= 0.62711E-01
  rms(prec ) = 0.86837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  6.8082  6.8082  3.4104  3.4104  3.1083  2.4291  2.4291  2.5632  2.1595  2.0303
  2.0303  1.9629  1.7822  1.7822  1.4176  1.4176  0.5910  0.5910  1.5126  1.5126
  1.1377  1.1377  0.8146  0.8146  0.1217  0.0557  0.0097  0.0097  0.0015  0.0075
  0.0075  0.0250  1.1802  1.0291  1.0291  0.5419  0.5419  0.4196  0.7148  0.7148
  0.7200  0.7200  0.7121  0.5687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23545835
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80803.88200559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.80836153
  PAW double counting   =     10778.31817897   -10803.19366227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1909.43007585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.07933406 eV

  energy without entropy =     -238.07933406  energy(sigma->0) =     -238.07933406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      2.0256: real time      2.0359
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     49.7738: real time     50.1888
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3350: real time      4.3636
    MIXING:  cpu time      0.2799: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     56.4208: real time     56.8760

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8824682E-02  (-0.9925384E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5295427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471349      0.000000     -0.696243 electrons x Angstroem
 Tr[quadrupol]     -1044.783348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186472 eV
 added-field ion interaction         16.737472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66152E-01    rms(broyden)= 0.66152E-01
  rms(prec ) = 0.91006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4140
  5.6236  3.6401  3.6401  2.8362  2.4353  2.4353  1.8977  1.8977  2.2937  2.0666
  2.0666  1.9328  1.9328  1.8581  1.4760  1.4760  0.0038  0.0550  0.0341  0.0234
  0.1628  1.4035  1.3548  1.3548  0.9412  0.9412  0.4514  0.4514  0.7752  0.7752
  1.1661  1.1661  0.5447  0.5447  0.6598  0.7933  0.7933  0.9634  0.8471  0.8471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99553223
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.00107684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.82418391
  PAW double counting   =     10772.16275219   -10797.03822882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1898.09573220
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.08815874 eV

  energy without entropy =     -238.08815874  energy(sigma->0) =     -238.08815874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      2.0344: real time      2.0449
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     49.7967: real time     50.1805
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3415: real time      4.3813
    MIXING:  cpu time      0.2741: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     56.4536: real time     56.8891

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3249714E+00  (-0.1353802E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5216865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.863051      0.000000     -1.354797 electrons x Angstroem
 Tr[quadrupol]     -1095.727857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.706059 eV
 added-field ion interaction         32.568910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91608E-01    rms(broyden)= 0.91607E-01
  rms(prec ) = 0.10931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4095
  5.6062  3.7262  3.7262  3.0974  2.0272  2.0272  2.4243  2.4243  2.2650  2.0837
  2.0837  2.0663  1.8007  1.6626  1.6626  1.3488  1.3488  0.0042  0.0155  0.0344
  0.0560  0.1455  0.9467  0.9467  1.4651  0.5256  0.5256  1.2304  1.2304  0.9216
  0.9216  0.4276  0.4276  1.0673  0.7234  0.7234  0.8956  0.8956  0.8633  0.6782
  0.7387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.30738370
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80840.56125034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.76267109
  PAW double counting   =     10781.37950981   -10806.28239817
  entropy T*S    EENTRO =        -0.00198539
  eigenvalues    EBANDS =     -1890.08147168
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.41313018 eV

  energy without entropy =     -238.41114479  energy(sigma->0) =     -238.41213748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      2.0348: real time      2.0481
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     51.0215: real time     51.3874
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3348: real time      4.3605
    MIXING:  cpu time      0.2798: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     57.6777: real time     58.0838

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1992541E+00  (-0.4270720E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5279626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.471741      0.000000     -1.169629 electrons x Angstroem
 Tr[quadrupol]     -1077.653172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.526246 eV
 added-field ion interaction         28.117521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99256E-01    rms(broyden)= 0.99255E-01
  rms(prec ) = 0.12278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4260
  6.6964  3.5577  3.5577  3.1825  2.5768  2.5768  2.0731  2.0731  2.2860  2.2860
  1.9701  1.9701  1.6962  1.6962  1.7201  1.7201  1.3556  1.3556  0.9480  0.9480
  0.0029  0.0152  0.0404  0.0404  0.1191  0.9549  0.9549  1.2472  1.2472  1.1588
  0.3681  0.3681  0.4245  0.4245  0.8695  0.8695  0.6398  0.6398  0.7624  0.7624
  0.8458  0.8914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.03580831
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80830.75422585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.76285537
  PAW double counting   =     10790.41585255   -10815.32446609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1895.41411113
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.21387603 eV

  energy without entropy =     -238.21387603  energy(sigma->0) =     -238.21387603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      2.0112: real time      2.0368
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     53.1801: real time     53.5947
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4580: real time      4.4883
    MIXING:  cpu time      0.2945: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     59.9503: real time     60.4223

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2519616E+01  (-0.2329313E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3253854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.850190      0.000000     -1.348712 electrons x Angstroem
 Tr[quadrupol]     -1099.932222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.699730 eV
 added-field ion interaction         32.422609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78586E+00    rms(broyden)= 0.78586E+00
  rms(prec ) = 0.10377E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3965
  6.8270  3.5888  3.5888  3.1034  2.5752  2.5752  2.1253  2.1253  2.2776  2.2776
  1.9489  1.9489  1.7930  1.7930  1.6777  1.6777  1.3879  1.3879  0.8773  0.8773
  0.0020  0.0147  0.0451  0.0451  0.0481  0.2285  0.2285  0.9475  0.9475  1.2009
  1.2009  1.1966  0.3928  0.3928  0.8742  0.8742  0.7323  0.7323  0.5099  0.6528
  0.6528  0.8657  0.8327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.16741208
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80853.83020782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.76939054
  PAW double counting   =     10789.99708011   -10814.90080998
  entropy T*S    EENTRO =        -0.01011263
  eigenvalues    EBANDS =     -1878.99065485
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.73349174 eV

  energy without entropy =     -240.72337911  energy(sigma->0) =     -240.72843542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      2.0274: real time      2.0397
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     52.7835: real time     53.1969
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      4.3483: real time      4.3873
    MIXING:  cpu time      0.2994: real time      0.3009
    --------------------------------------------
      LOOP:  cpu time     59.4645: real time     59.9307

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2478181E+01  (-0.6274131E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5137343 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.531817      0.000000     -1.198057 electrons x Angstroem
 Tr[quadrupol]     -1087.737320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.552137 eV
 added-field ion interaction         28.800917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82118E-01    rms(broyden)= 0.82097E-01
  rms(prec ) = 0.91507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3753
  6.8450  3.5865  3.5865  3.0058  2.6159  2.6159  2.1554  2.1554  2.3353  2.0985
  2.0985  1.7768  1.7768  1.8236  1.6887  1.6887  1.3813  1.3813  0.8711  0.8711
  0.4268  0.4268  0.0002  0.0113  0.0435  0.0435  0.0559  0.1312  0.9986  0.9986
  0.4053  0.4053  1.2098  1.1374  1.1374  0.6084  0.6084  0.7535  0.7535  0.8634
  0.8634  0.6725  0.8011  0.8011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.69331249
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80845.77889988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.77233359
  PAW double counting   =     10792.54102452   -10817.44871417
  entropy T*S    EENTRO =        -0.00415000
  eigenvalues    EBANDS =     -1881.09462776
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.25531042 eV

  energy without entropy =     -238.25116042  energy(sigma->0) =     -238.25323542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      2.0402: real time      2.0509
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.7260: real time     51.0868
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3319: real time      4.3582
    MIXING:  cpu time      0.2844: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     57.3886: real time     57.7880

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.7016200E-01  (-0.1947911E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5382906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.819018      0.000000     -0.860760 electrons x Angstroem
 Tr[quadrupol]     -1059.013919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.285008 eV
 added-field ion interaction         20.692412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10256E+00    rms(broyden)= 0.10255E+00
  rms(prec ) = 0.12438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4068
  6.1352  3.4923  3.4923  3.1949  2.5303  2.4776  2.4776  1.7270  1.7270  2.1794
  2.1157  1.9383  1.9383  1.8076  0.3715  0.3715  0.0054  0.0216  0.0216  0.0973
  0.0973  1.1233  1.1233  1.2004  1.2004  1.3414  1.3064  1.3064  0.3466  0.5230
  0.5230  0.7676  0.7676  1.0812  1.0812  0.7836  0.7836  0.8795  0.8795  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.85193705
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80831.77088987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.76160452
  PAW double counting   =     10798.75084145   -10823.66306205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1887.17999034
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.18514842 eV

  energy without entropy =     -238.18514842  energy(sigma->0) =     -238.18514842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      2.0241: real time      2.0361
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.6448: real time     49.0193
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3406: real time      4.3694
    MIXING:  cpu time      0.2705: real time      0.2718
    --------------------------------------------
      LOOP:  cpu time     55.2863: real time     55.7029

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1890886E+00  (-0.7428495E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5432437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.689943      0.000000     -0.326481 electrons x Angstroem
 Tr[quadrupol]     -1030.163007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.041002 eV
 added-field ion interaction          7.848506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92981E-01    rms(broyden)= 0.92981E-01
  rms(prec ) = 0.11344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4076
  6.2954  3.3967  3.3967  3.2123  2.4962  2.4962  2.4983  1.8006  1.8006  2.1858
  2.1139  1.9955  1.8856  1.8856  1.6971  0.3378  0.3378  0.0048  0.0108  0.0488
  0.0898  0.0898  1.0625  1.0625  1.1694  1.1694  1.2775  1.2775  0.3531  0.7145
  0.7145  0.5696  0.5696  1.2487  1.1816  1.0866  0.8817  0.8817  0.9052  0.7549
  0.7549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.25203657
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80830.16107137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.84140908
  PAW double counting   =     10809.81707484   -10834.74455154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1876.44354540
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.37423701 eV

  energy without entropy =     -238.37423701  energy(sigma->0) =     -238.37423701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      2.0183: real time      2.0329
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     52.1876: real time     52.5793
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3292: real time      4.3563
    MIXING:  cpu time      0.2846: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     58.8263: real time     59.2610

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1433901E+00  (-0.2515001E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5427883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.330590      0.000000     -0.156435 electrons x Angstroem
 Tr[quadrupol]     -1022.522444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009414 eV
 added-field ion interaction          3.760653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93331E-01    rms(broyden)= 0.93331E-01
  rms(prec ) = 0.11338E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4036
  6.2525  3.4785  3.4785  3.1067  2.5168  2.5168  2.4995  1.7781  1.7781  2.1911
  2.1115  2.0526  2.0526  1.8800  1.8800  1.3171  1.3171  0.3111  0.3111  0.0050
  0.0235  0.0235  0.1125  0.1125  1.2458  1.2458  1.0979  1.0979  0.2862  0.3589
  0.7929  0.7929  1.2507  1.2507  0.6023  0.6023  1.0931  0.6579  0.8840  0.8840
  0.8820  0.8176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.19577178
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80833.12446980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.87900126
  PAW double counting   =     10810.69140630   -10835.62387873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1869.59986875
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.51762713 eV

  energy without entropy =     -238.51762713  energy(sigma->0) =     -238.51762713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      2.0214: real time      2.0321
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.0562: real time     50.4369
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3345: real time      4.3608
    MIXING:  cpu time      0.2898: real time      0.2912
    --------------------------------------------
      LOOP:  cpu time     56.7083: real time     57.1274

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4448791E-01  (-0.3301257E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5413320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.207111      0.000000     -0.098005 electrons x Angstroem
 Tr[quadrupol]     -1019.015109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003695 eV
 added-field ion interaction          2.356015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87809E-01    rms(broyden)= 0.87809E-01
  rms(prec ) = 0.10819E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  6.2514  3.4754  3.4754  3.3571  2.5353  2.5353  2.4936  2.2364  2.1319  2.0949
  2.0949  1.7780  1.7780  1.8619  1.8619  1.5346  1.5346  0.7037  0.7037  0.0052
  0.0147  0.0147  0.1017  0.1017  1.6000  0.3700  0.3700  0.3348  1.2303  1.2303
  1.0833  1.0833  1.2334  0.8509  0.8509  0.6196  0.6196  1.0893  0.8993  0.8993
  0.9097  0.7553  0.7553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.79685268
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80833.57543658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.88874276
  PAW double counting   =     10807.55716065   -10832.48326246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1867.81058289
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.56211504 eV

  energy without entropy =     -238.56211504  energy(sigma->0) =     -238.56211504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      2.0265: real time      2.0367
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     49.2560: real time     49.6268
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3278: real time      4.3558
    MIXING:  cpu time      0.3059: real time      0.3077
    --------------------------------------------
      LOOP:  cpu time     55.9228: real time     56.3336

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2109961E+00  (-0.1758656E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5412925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.178649      0.000000      0.084537 electrons x Angstroem
 Tr[quadrupol]     -1013.631686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002749 eV
 added-field ion interaction         -2.032242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75791E-01    rms(broyden)= 0.75791E-01
  rms(prec ) = 0.97943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  6.1237  4.4774  3.7257  3.1423  2.5251  2.5251  2.4894  1.8134  1.8134  2.2387
  2.1433  2.1433  2.1403  1.9727  1.9727  0.8740  0.8740  1.3396  1.3396  1.6750
  1.4050  1.4050  0.0089  0.0089  0.0074  0.1040  0.1040  0.3249  0.3896  0.3896
  0.6307  0.6307  1.0149  1.0149  0.9108  0.9108  1.2562  0.6209  0.7082  0.8074
  0.8074  1.0199  1.0199  0.9922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.40954135
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80836.53435674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.94421636
  PAW double counting   =     10800.28881735   -10825.20733100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1860.73840926
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.77311114 eV

  energy without entropy =     -238.77311114  energy(sigma->0) =     -238.77311114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      2.0127: real time      2.0228
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     48.3138: real time     48.6770
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3279: real time      4.3594
    MIXING:  cpu time      0.2803: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     54.9413: real time     55.3477

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3715495E+00  (-0.4707216E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5426741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.719491      0.000000      0.340463 electrons x Angstroem
 Tr[quadrupol]     -1010.822315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044590 eV
 added-field ion interaction         -8.184632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71522E-01    rms(broyden)= 0.71522E-01
  rms(prec ) = 0.94619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4909
  5.1007  4.0110  3.3026  2.0774  2.0774  2.6649  2.5403  2.5403  2.3975  2.2333
  2.2333  2.0605  2.0605  1.8326  1.6845  1.6845  1.5214  1.5214  0.0015  0.7663
  0.7663  1.1174  1.1174  1.2435  1.2435  0.1623  0.1623  0.5177  0.5177  1.1278
  1.1278  0.4828  0.4828  0.6479  0.6479  0.8822  0.7397  0.7397  0.7987  0.7987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.21531089
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80846.03294178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.99827575
  PAW double counting   =     10794.75961705   -10819.67977478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1845.46955852
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.14466060 eV

  energy without entropy =     -239.14466060  energy(sigma->0) =     -239.14466060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      2.0133: real time      2.0254
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     50.9522: real time     51.3759
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3361: real time      4.3648
    MIXING:  cpu time      0.2752: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     57.5834: real time     58.0493

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.9373468E-01  (-0.8025221E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5377223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.851795      0.000000      0.403070 electrons x Angstroem
 Tr[quadrupol]      -962.898891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.062496 eV
 added-field ion interaction         -9.689672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87085E-01    rms(broyden)= 0.87085E-01
  rms(prec ) = 0.10591E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5028
  5.2545  4.0035  3.3813  2.0216  2.0216  2.5997  2.5997  2.5438  2.3696  2.2183
  2.2183  2.1386  2.1386  1.7425  1.7425  1.6634  1.6634  1.5043  1.5043  0.0002
  0.8530  0.8530  0.1604  0.1604  1.2287  1.2287  1.0963  1.0963  1.2744  0.4568
  0.4568  0.5773  0.5773  0.6490  0.6490  1.0270  0.8693  0.7559  0.7559  0.7808
  0.7808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        17.69236466
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80778.17853077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.90972236
  PAW double counting   =     10823.43499967   -10848.38932962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1911.77203238
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.23839528 eV

  energy without entropy =     -239.23839528  energy(sigma->0) =     -239.23839528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      2.0195: real time      2.0295
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.9073: real time     49.2840
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3358: real time      4.3635
    MIXING:  cpu time      0.2820: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time     55.5508: real time     55.9666

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5173258E+00  (-0.4730840E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5434013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.480044      0.000000      0.700358 electrons x Angstroem
 Tr[quadrupol]      -960.841511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188683 eV
 added-field ion interaction        -16.836377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84891E-01    rms(broyden)= 0.84891E-01
  rms(prec ) = 0.10333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5101
  5.2814  4.4503  3.4647  2.0976  2.0976  2.6364  2.5018  2.5018  2.4129  2.2049
  2.2049  2.1577  2.1577  1.8326  1.8326  1.8207  1.8207  0.0004  1.4951  1.4951
  0.1594  0.1594  0.7891  0.7891  1.1622  1.1622  1.2376  1.2376  1.2177  0.4583
  0.4583  0.5820  0.5820  1.0851  0.6572  0.6572  0.6091  0.7578  0.7578  0.8517
  0.7924  0.7924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.41947326
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80789.56202653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.93538416
  PAW double counting   =     10825.02149512   -10849.98268820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1893.65176970
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.75572109 eV

  energy without entropy =     -239.75572109  energy(sigma->0) =     -239.75572109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      2.0145: real time      2.0252
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     49.7999: real time     50.1740
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3813: real time      4.4152
    MIXING:  cpu time      0.3237: real time      0.3253
    --------------------------------------------
      LOOP:  cpu time     56.5259: real time     56.9462

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4766779E+00  (-0.4428998E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5477562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.958238      0.000000      0.926639 electrons x Angstroem
 Tr[quadrupol]      -959.585218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.330304 eV
 added-field ion interaction        -22.276119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84896E-01    rms(broyden)= 0.84896E-01
  rms(prec ) = 0.10361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5135
  5.2698  4.5914  3.4694  2.1202  2.1202  2.6594  2.6594  2.6041  2.4084  2.2105
  2.2105  2.1699  2.1699  2.0287  1.5660  1.5660  1.7809  1.7809  1.6394  0.0002
  1.5156  0.1724  0.1724  0.7222  0.7222  1.2275  1.2275  1.0535  1.0535  1.1618
  0.5014  0.5014  0.9763  0.9763  0.6066  0.6066  0.5356  0.6724  0.6724  0.8216
  0.7167  0.7167  0.7237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.83811006
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80799.95577941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.97990000
  PAW double counting   =     10824.49192427   -10849.45999924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1878.19096548
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.23239900 eV

  energy without entropy =     -240.23239900  energy(sigma->0) =     -240.23239900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      2.0203: real time      2.0308
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     50.1252: real time     50.4880
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3317: real time      4.3671
    MIXING:  cpu time      0.2996: real time      0.3010
    --------------------------------------------
      LOOP:  cpu time     56.7833: real time     57.1934

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1421433E+00  (-0.2412779E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5471528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.094846      0.000000      0.991282 electrons x Angstroem
 Tr[quadrupol]      -959.267291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377996 eV
 added-field ion interaction        -23.830119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89175E-01    rms(broyden)= 0.89175E-01
  rms(prec ) = 0.10736E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  5.2267  5.2267  3.4821  2.6845  2.6845  2.6782  1.9103  1.9103  2.4420  1.9532
  1.9532  2.2162  2.2162  2.1348  2.1348  2.0499  0.0000  1.6591  1.6591  0.7157
  0.7157  1.4650  1.4650  1.4965  1.1022  1.1022  0.1513  0.1743  1.1985  1.1985
  0.5352  0.5352  0.4450  0.4450  0.6578  0.6578  1.1501  0.6734  0.6734  0.9675
  0.8649  0.8649  0.7209  0.7209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23641837
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80805.00491550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98188200
  PAW double counting   =     10822.72054575   -10847.68711774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1871.68576601
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.37454232 eV

  energy without entropy =     -240.37454232  energy(sigma->0) =     -240.37454232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      2.0221: real time      2.0346
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     54.5567: real time     54.9983
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3246: real time      4.3561
    MIXING:  cpu time      0.2849: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     61.1947: real time     61.6818

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.2529728E+00  (-0.5076840E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5480007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.330911      0.000000      1.102989 electrons x Angstroem
 Tr[quadrupol]      -958.113075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.467987 eV
 added-field ion interaction        -26.515502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83007E-01    rms(broyden)= 0.83007E-01
  rms(prec ) = 0.10203E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  5.1714  4.6377  2.8856  2.1395  2.1395  2.6510  2.6510  2.4977  2.3176  2.3176
  2.3339  2.0988  2.0988  1.9679  1.9411  1.9411  1.2929  1.2929  1.4852  1.4852
  0.0007  0.6923  0.6923  1.3627  0.1359  0.1961  0.5475  0.5475  0.3488  1.0415
  1.0415  1.0674  0.6828  0.6828  0.7296  0.7296  0.6610  0.6610  0.8606  0.8068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46104383
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80810.13436134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.99879769
  PAW double counting   =     10819.06101031   -10844.02439460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1864.05402186
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.62751516 eV

  energy without entropy =     -240.62751516  energy(sigma->0) =     -240.62751516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      2.0071: real time      2.0220
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     50.6975: real time     51.0707
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3357: real time      4.3716
    MIXING:  cpu time      0.2744: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time     57.3219: real time     57.7483

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1104941E+00  (-0.7503907E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5461273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.431464      0.000000      1.150570 electrons x Angstroem
 Tr[quadrupol]      -959.678389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.509235 eV
 added-field ion interaction        -27.659348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76939E-01    rms(broyden)= 0.76939E-01
  rms(prec ) = 0.97065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5199
  5.2036  4.6484  3.0300  2.1740  2.1740  2.6123  2.6123  2.5068  2.5068  2.2423
  2.2423  2.2924  2.1706  1.9315  1.9315  1.8886  1.3434  1.3434  0.0002  0.7509
  0.7509  1.4609  1.4609  0.1681  0.1681  1.3636  0.2902  0.5870  0.5870  1.0524
  1.0524  1.0547  0.9360  0.9360  0.6069  0.6069  0.6852  0.6852  0.7266  0.7266
  0.8061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.72405067
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80813.94164232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02567277
  PAW double counting   =     10813.58020552   -10838.53843677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1859.20416858
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.73800924 eV

  energy without entropy =     -240.73800924  energy(sigma->0) =     -240.73800924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.9983: real time      2.0087
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     51.9051: real time     52.2873
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3364: real time      4.3674
    MIXING:  cpu time      0.2845: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     58.5302: real time     58.9552

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.8090096E-01  (-0.1531401E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5462565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.505795      0.000000      1.185743 electrons x Angstroem
 Tr[quadrupol]      -959.044064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.540846 eV
 added-field ion interaction        -28.504904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74709E-01    rms(broyden)= 0.74709E-01
  rms(prec ) = 0.95188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5121
  5.2640  4.6540  3.1853  2.2351  2.2351  2.6252  2.6252  2.5571  2.5571  2.3027
  2.1703  2.1703  2.0932  1.9965  1.9965  1.3591  1.3591  1.7124  1.7124  0.0004
  0.7602  0.7602  1.4305  0.1316  1.2884  1.0362  1.0362  0.2178  0.2508  1.0262
  1.0262  1.0447  0.5479  0.5479  0.6078  0.6078  0.7280  0.7280  0.7444  0.7444
  0.8261  0.6041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -1.60121734
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80816.25241810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02886704
  PAW double counting   =     10809.13924217   -10834.09204596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1856.10574880
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.81891020 eV

  energy without entropy =     -240.81891020  energy(sigma->0) =     -240.81891020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.9942: real time      2.0050
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     50.9957: real time     51.3830
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3326: real time      4.3591
    MIXING:  cpu time      0.2912: real time      0.2931
    --------------------------------------------
      LOOP:  cpu time     57.6204: real time     58.0467

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1720768E-01  (-0.3130663E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5461735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.521149      0.000000      1.193009 electrons x Angstroem
 Tr[quadrupol]      -958.151909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.547494 eV
 added-field ion interaction        -28.679563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73472E-01    rms(broyden)= 0.73472E-01
  rms(prec ) = 0.94171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5328
  5.4266  4.6856  3.4136  2.3574  2.3574  2.6323  2.6323  2.5939  2.5444  2.3968
  2.2331  2.2331  1.9787  1.9787  1.9907  1.8276  1.8276  1.3315  1.3315  0.0004
  0.7270  0.7270  0.1366  1.3096  1.3096  0.2142  1.3922  0.3053  1.2590  0.5596
  0.5596  1.0721  1.0721  0.8594  0.8594  0.5952  0.5952  0.6896  0.6896  0.7323
  0.7323  0.9031  0.8371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -1.78252443
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80816.02295548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02710984
  PAW double counting   =     10807.47448262   -10832.42460839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1856.17203283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.83611788 eV

  energy without entropy =     -240.83611788  energy(sigma->0) =     -240.83611788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.9839: real time      1.9967
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.8882: real time     51.2661
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3327: real time      4.3601
    MIXING:  cpu time      0.3052: real time      0.3067
    --------------------------------------------
      LOOP:  cpu time     57.5163: real time     57.9359

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.4682961E-01  (-0.3717723E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5460720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.561814      0.000000      1.212252 electrons x Angstroem
 Tr[quadrupol]      -956.771045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.565298 eV
 added-field ion interaction        -29.142158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70450E-01    rms(broyden)= 0.70450E-01
  rms(prec ) = 0.91714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  5.3161  4.6077  4.8053  2.2148  2.2148  2.6495  2.6495  2.5656  2.5656  2.4821
  2.3607  2.2767  2.2767  2.0489  2.0489  1.3421  1.3421  1.7572  1.7572  0.0006
  0.7224  0.7224  0.1428  0.2189  1.2557  1.2557  1.3362  1.3362  1.3540  0.3297
  0.5613  0.5613  0.8609  0.8609  0.5918  0.5918  0.6616  0.6616  0.7453  0.7453
  0.9980  0.8989  0.8989  0.8438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -2.26292346
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80815.91047364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02693696
  PAW double counting   =     10804.14666264   -10829.09170378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1855.85585701
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.88294748 eV

  energy without entropy =     -240.88294748  energy(sigma->0) =     -240.88294748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.9891: real time      1.9993
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     50.0925: real time     50.4753
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3469: real time      4.3788
    MIXING:  cpu time      0.2784: real time      0.2802
    --------------------------------------------
      LOOP:  cpu time     56.7140: real time     57.1408

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.5677490E-01  (-0.4535719E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5460034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.608772      0.000000      1.234472 electrons x Angstroem
 Tr[quadrupol]      -956.284347

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.586212 eV
 added-field ion interaction        -29.676326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68383E-01    rms(broyden)= 0.68383E-01
  rms(prec ) = 0.90087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5400
  5.1433  4.2632  3.5130  2.5748  2.5748  2.6894  2.6894  2.4965  2.4965  2.3006
  2.3006  2.0325  2.0325  1.9604  1.9604  1.2791  1.2791  1.6047  1.6047  0.0015
  0.6925  0.6925  0.1566  0.2881  0.3715  0.3715  1.2559  1.2559  0.9093  0.9093
  0.9461  0.9461  1.0117  1.0117  0.8464  0.8464  0.5419  0.5419  0.6046  0.6046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -2.81800516
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80815.90049689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02523337
  PAW double counting   =     10801.57776564   -10826.51972932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1855.36890084
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.93972239 eV

  energy without entropy =     -240.93972239  energy(sigma->0) =     -240.93972239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.9825: real time      1.9934
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     51.5667: real time     51.9821
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3338: real time      4.3614
    MIXING:  cpu time      0.2781: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time     58.1673: real time     58.6227

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.7711976E-01  (-0.9397198E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5454363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.672813      0.000000      1.264776 electrons x Angstroem
 Tr[quadrupol]      -956.045372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.615346 eV
 added-field ion interaction        -30.404831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66862E-01    rms(broyden)= 0.66862E-01
  rms(prec ) = 0.88894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5445
  5.4139  4.2889  3.5167  2.5030  2.5030  2.6894  2.6894  2.5015  2.5015  1.5769
  1.5769  2.2844  2.2844  1.9822  1.9822  1.9618  1.9618  1.0288  1.0288  1.4357
  1.4357  0.0003  1.2514  1.2514  1.1562  1.1562  0.1619  0.8574  0.8574  0.2093
  0.9049  0.9049  0.3203  0.8322  0.8322  0.5650  0.5650  0.5141  0.5556  0.6412
  0.6412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -3.57564444
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80816.31825606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03292441
  PAW double counting   =     10799.56857749   -10824.50974890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1854.27910546
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.01684215 eV

  energy without entropy =     -241.01684215  energy(sigma->0) =     -241.01684215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.9804: real time      1.9919
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     52.1585: real time     52.6039
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3371: real time      4.3658
    MIXING:  cpu time      0.2835: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     58.7656: real time     59.2525

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4491651E-01  (-0.5008743E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5457052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.709218      0.000000      1.282003 electrons x Angstroem
 Tr[quadrupol]      -956.056149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.632223 eV
 added-field ion interaction        -30.818965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67047E-01    rms(broyden)= 0.67047E-01
  rms(prec ) = 0.89076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5835
  6.0233  4.8783  3.6775  2.8810  1.9392  1.9392  2.6334  2.6334  2.3273  2.3273
  1.2022  1.2022  2.3305  2.3305  2.1015  2.1015  1.8286  1.8286  1.9293  1.8618
  0.0009  0.1665  0.3130  0.3130  1.2896  1.2896  1.3271  1.2436  1.2436  0.8106
  0.8106  0.9609  0.9609  0.7310  0.7310  0.4345  0.5364  0.5364  0.5331  0.7632
  0.7632  0.7715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -4.00665560
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80816.81199100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03053993
  PAW double counting   =     10799.22617949   -10824.16793153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.39631074
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.06175866 eV

  energy without entropy =     -241.06175866  energy(sigma->0) =     -241.06175866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.9740: real time      1.9843
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     55.8280: real time     56.2496
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3244: real time      4.3558
    MIXING:  cpu time      0.2949: real time      0.2964
    --------------------------------------------
      LOOP:  cpu time     62.4278: real time     62.8926

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.5012749E-01  (-0.3188529E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5462550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.746960      0.000000      1.299863 electrons x Angstroem
 Tr[quadrupol]      -955.847642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.649961 eV
 added-field ion interaction        -31.248306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67459E-01    rms(broyden)= 0.67459E-01
  rms(prec ) = 0.89486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6064
  6.6849  4.9560  3.7195  3.1678  2.2296  2.2296  2.6212  2.4841  2.4841  2.4160
  2.3321  2.3321  1.8627  1.8627  2.0010  2.0010  1.9984  1.8950  1.2256  1.2256
  0.0008  0.3548  0.3548  0.1688  1.2853  1.2853  1.3144  1.2119  1.2119  0.7763
  0.7763  0.9831  0.9831  0.4219  0.5424  0.5424  0.5007  0.8072  0.8072  0.7891
  0.7891  0.6629  0.7764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -4.45373447
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80816.31289853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02759144
  PAW double counting   =     10799.03374101   -10823.97631953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1853.49467686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.11188615 eV

  energy without entropy =     -241.11188615  energy(sigma->0) =     -241.11188615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.9989: real time      2.0129
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     52.4584: real time     52.9717
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3321: real time      4.3597
    MIXING:  cpu time      0.3006: real time      0.3021
    --------------------------------------------
      LOOP:  cpu time     59.0959: real time     59.6524

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7125522E-01  (-0.6514786E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5464953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.802314      0.000000      1.326056 electrons x Angstroem
 Tr[quadrupol]      -956.131393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.676419 eV
 added-field ion interaction        -31.877983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67698E-01    rms(broyden)= 0.67698E-01
  rms(prec ) = 0.89758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6336
  6.7050  5.1322  3.7473  2.3102  2.3102  3.0783  2.5808  2.5808  2.6097  1.9174
  1.9174  2.4129  2.3157  2.3157  1.6686  1.6686  2.0128  2.0128  1.9939  1.9939
  0.0013  1.3751  1.3751  0.6473  0.6473  0.1886  0.2936  0.2936  1.3174  1.2344
  1.1185  1.1185  0.7432  0.7432  0.8386  0.8386  0.5809  0.5809  0.6925  0.6925
  0.8294  0.8294  0.8072  0.8072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -5.10986925
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80816.74859352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03055407
  PAW double counting   =     10798.77047749   -10823.71445665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1852.47566430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.18314136 eV

  energy without entropy =     -241.18314136  energy(sigma->0) =     -241.18314136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.9829: real time      1.9933
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     52.5152: real time     52.9008
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3350: real time      4.3596
    MIXING:  cpu time      0.2856: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     59.1257: real time     59.5480

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.5020876E-01  (-0.8629558E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5464772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.841441      0.000000      1.344571 electrons x Angstroem
 Tr[quadrupol]      -956.400755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.695440 eV
 added-field ion interaction        -32.323077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68319E-01    rms(broyden)= 0.68319E-01
  rms(prec ) = 0.90329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5792
  5.6145  3.5161  3.5161  3.0158  2.6645  2.6645  2.6055  0.7315  0.7315  2.3956
  2.3956  2.3411  2.1183  2.1183  2.1158  1.9432  1.9432  0.0007  1.5893  1.5893
  0.1745  1.4937  1.2607  1.2607  1.3955  0.5041  0.5041  1.2114  0.9035  0.9035
  1.0837  1.0837  0.9295  0.9295  0.5292  0.6394  0.6394  0.6232  0.6232  0.8651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -5.57398406
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.21695023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03161986
  PAW double counting   =     10799.32079741   -10824.26610818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.59313573
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.23335012 eV

  energy without entropy =     -241.23335012  energy(sigma->0) =     -241.23335012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9850
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.4115: real time     50.7827
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3256: real time      4.3571
    MIXING:  cpu time      0.2714: real time      0.2729
    --------------------------------------------
      LOOP:  cpu time     56.9886: real time     57.4042

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1091765E-02  (-0.3525647E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5465810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.841692      0.000000      1.344690 electrons x Angstroem
 Tr[quadrupol]      -956.583642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.695563 eV
 added-field ion interaction        -32.325937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69375E-01    rms(broyden)= 0.69375E-01
  rms(prec ) = 0.91163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5950
  5.7789  3.5573  3.5573  3.0331  1.7023  1.7023  2.3294  2.3294  2.5984  2.5143
  2.5143  2.4218  1.9974  1.9974  2.1293  2.1293  2.0960  0.0006  1.5607  1.5607
  0.1929  0.4157  0.4157  1.1691  1.1691  1.5033  1.2612  1.2612  1.3512  1.2375
  0.3832  0.8383  0.8383  0.9496  0.9496  0.5602  0.5602  0.7008  0.7008  0.5918
  0.8337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -5.57696708
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.09209402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02874746
  PAW double counting   =     10800.38205390   -10825.32860097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.71199198
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.23444189 eV

  energy without entropy =     -241.23444189  energy(sigma->0) =     -241.23444189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.9722: real time      1.9840
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     53.3653: real time     53.7963
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3297: real time      4.3544
    MIXING:  cpu time      0.2880: real time      0.2914
    --------------------------------------------
      LOOP:  cpu time     59.9618: real time     60.4328

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1519663E-01  (-0.3278108E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5466653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.853657      0.000000      1.350352 electrons x Angstroem
 Tr[quadrupol]      -956.677367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.701433 eV
 added-field ion interaction        -32.462046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69232E-01    rms(broyden)= 0.69232E-01
  rms(prec ) = 0.91058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6502
  6.7364  4.2217  3.4471  3.3003  2.6861  2.6861  2.6782  2.6782  2.5600  2.3714
  1.8360  1.8360  2.1201  2.1201  2.0513  2.0513  1.8738  0.0003  1.5147  1.5147
  1.5607  1.5607  1.2948  1.2948  0.1920  0.3968  0.3968  0.4071  0.9047  0.9047
  0.5688  0.5688  0.8408  0.8408  0.6139  0.7231  0.7231  0.7035  0.9957  0.9957
  1.2692  1.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -5.71894666
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.19063616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02928654
  PAW double counting   =     10800.23953461   -10825.18603329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1851.48725437
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.24963852 eV

  energy without entropy =     -241.24963852  energy(sigma->0) =     -241.24963852


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.9747: real time      1.9852
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     53.7078: real time     54.0986
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3299: real time      4.3610
    MIXING:  cpu time      0.2903: real time      0.2918
    --------------------------------------------
      LOOP:  cpu time     60.3097: real time     60.7436

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.6200029E-01  (-0.2741237E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5470718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.901774      0.000000      1.373121 electrons x Angstroem
 Tr[quadrupol]      -956.572731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.725287 eV
 added-field ion interaction        -33.009405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69220E-01    rms(broyden)= 0.69220E-01
  rms(prec ) = 0.91077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6464
  6.8516  3.9551  3.7724  3.2623  2.6949  2.6949  2.7270  2.7270  2.1578  2.1578
  2.4026  2.4026  2.3068  2.0637  2.0637  1.9109  1.9109  0.0004  1.5060  1.5060
  0.4302  0.4302  0.1989  1.0313  1.0313  1.4932  1.4932  1.2604  1.2604  1.2566
  1.1717  1.1717  0.7496  0.7496  0.8484  0.8484  0.4125  0.7585  0.7585  0.5077
  0.5845  0.5845  0.6907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.29015895
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.21400096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02851238
  PAW double counting   =     10800.40570605   -10825.35314329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.95296484
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.31163882 eV

  energy without entropy =     -241.31163882  energy(sigma->0) =     -241.31163882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.9663: real time      1.9777
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     50.6701: real time     51.2135
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3266: real time      4.3551
    MIXING:  cpu time      0.3023: real time      0.3043
    --------------------------------------------
      LOOP:  cpu time     57.2716: real time     57.8570

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8581233E-02  (-0.2194738E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.908545      0.000000      1.376325 electrons x Angstroem
 Tr[quadrupol]      -956.758696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.728676 eV
 added-field ion interaction        -33.086431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69556E-01    rms(broyden)= 0.69556E-01
  rms(prec ) = 0.91373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6245
  6.8298  3.8745  3.7744  3.3224  2.7110  2.7110  2.7214  2.7214  0.9067  0.9067
  2.4155  2.4155  2.3654  2.0638  2.0638  0.0003  2.0930  1.9578  1.9578  1.8985
  1.5590  1.5590  0.7532  0.7532  1.4920  1.2449  1.2449  1.3434  1.2428  1.2428
  1.2624  0.2165  0.2697  0.7350  0.7350  0.8631  0.8631  0.4766  0.4766  0.5503
  0.7359  0.7359  0.6893  0.7217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.37057378
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.37782390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02813709
  PAW double counting   =     10800.45138282   -10825.39908398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.71666910
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.32022005 eV

  energy without entropy =     -241.32022005  energy(sigma->0) =     -241.32022005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.9631: real time      1.9757
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     55.7755: real time     56.2236
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3307: real time      4.3584
    MIXING:  cpu time      0.2795: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     62.3551: real time     62.8450

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.9239659E-02  (-0.2029477E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5470842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.916151      0.000000      1.379924 electrons x Angstroem
 Tr[quadrupol]      -956.885954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.732491 eV
 added-field ion interaction        -33.172946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69616E-01    rms(broyden)= 0.69616E-01
  rms(prec ) = 0.91414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6323
  6.3888  4.1273  3.4978  3.2173  2.3193  2.3193  2.6233  2.6233  2.5029  2.5029
  2.3541  2.1707  2.1707  1.9654  1.9654  0.0008  1.2072  1.2072  1.4607  1.4607
  1.6001  1.5185  0.2345  0.9251  0.9251  1.2812  1.1189  1.1189  0.5042  0.5042
  0.8787  0.8787  0.9492  0.9492  0.5256  0.5256  0.6904  0.6904  0.5806  0.8057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.46090498
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.57720128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02813508
  PAW double counting   =     10800.50427794   -10825.45220088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.43597639
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.32945971 eV

  energy without entropy =     -241.32945971  energy(sigma->0) =     -241.32945971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.9559: real time      1.9660
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     49.8157: real time     50.1810
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3415: real time      4.3701
    MIXING:  cpu time      0.2751: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time     56.3954: real time     56.8014

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1540889E-01  (-0.6905124E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5468470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.928294      0.000000      1.385670 electrons x Angstroem
 Tr[quadrupol]      -956.301035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.738604 eV
 added-field ion interaction        -33.311083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68648E-01    rms(broyden)= 0.68648E-01
  rms(prec ) = 0.90656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6335
  6.4428  4.5885  3.4058  3.2150  2.3278  2.3278  2.7033  2.7033  2.5592  2.5592
  2.3747  2.2059  2.2059  2.0202  1.1884  1.1884  0.0007  1.7320  1.7320  1.5212
  1.4283  1.4283  0.9305  0.9305  0.2259  0.8976  0.8976  0.6829  0.6829  0.6103
  0.6103  0.5293  0.5293  0.5569  1.1766  1.1766  0.7206  0.9129  0.9129  1.1374
  0.9936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.60515500
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.34970734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03003489
  PAW double counting   =     10799.46340689   -10824.41052557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.53733328
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.34486859 eV

  energy without entropy =     -241.34486859  energy(sigma->0) =     -241.34486859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.9519: real time      1.9630
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.5274: real time     49.8881
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3265: real time      4.3607
    MIXING:  cpu time      0.2795: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     56.0919: real time     56.4996

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8180771E-02  (-0.3013923E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.934477      0.000000      1.388596 electrons x Angstroem
 Tr[quadrupol]      -956.329167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.741727 eV
 added-field ion interaction        -33.381421 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68576E-01    rms(broyden)= 0.68576E-01
  rms(prec ) = 0.90617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6319
  6.4761  4.5769  3.3918  3.2054  2.8679  2.8679  2.3404  2.3404  2.5604  2.4266
  2.4266  2.2911  2.2911  2.0516  1.7943  1.7943  1.2211  1.2211  0.0006  1.4989
  1.3888  1.3888  0.9351  0.9351  0.2284  1.2456  1.2456  0.9398  0.9398  1.0620
  1.0620  0.5465  0.5465  0.6893  0.6893  0.5282  0.5282  0.5556  0.8963  0.8963
  0.7525  0.8949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.67861513
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.39957093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02990550
  PAW double counting   =     10799.48722793   -10824.43440982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.42199773
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.35304937 eV

  energy without entropy =     -241.35304937  energy(sigma->0) =     -241.35304937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.9527: real time      1.9639
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     51.2904: real time     51.6783
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3327: real time      4.3567
    MIXING:  cpu time      0.2984: real time      0.2999
    --------------------------------------------
      LOOP:  cpu time     57.8805: real time     58.3049

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1711618E-01  (-0.3039596E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5470010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.947534      0.000000      1.394775 electrons x Angstroem
 Tr[quadrupol]      -956.435306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.748342 eV
 added-field ion interaction        -33.529948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68511E-01    rms(broyden)= 0.68511E-01
  rms(prec ) = 0.90579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6584
  6.4331  4.9454  3.8012  3.0536  3.0536  3.0382  2.3240  2.3240  2.5575  2.3115
  2.3115  2.4285  2.3213  2.1204  1.6919  1.6919  1.8374  1.2996  1.2996  0.0006
  1.5700  1.5700  1.3853  1.3853  0.9063  0.9063  0.2281  1.1664  1.1664  0.8652
  0.8652  0.7057  0.7057  0.5459  0.5459  0.5530  0.5530  0.5588  0.9121  0.9121
  0.7800  0.8024  0.8755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.83375778
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.41041989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03021146
  PAW double counting   =     10799.47429618   -10824.42158695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.27331936
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.37016554 eV

  energy without entropy =     -241.37016554  energy(sigma->0) =     -241.37016554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.9518: real time      1.9650
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.6229: real time     50.0058
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3293: real time      4.3596
    MIXING:  cpu time      0.3050: real time      0.3080
    --------------------------------------------
      LOOP:  cpu time     56.2158: real time     56.6453

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2450531E-02  (-0.3218987E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.949660      0.000000      1.395781 electrons x Angstroem
 Tr[quadrupol]      -956.734680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.749422 eV
 added-field ion interaction        -33.554137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68512E-01    rms(broyden)= 0.68512E-01
  rms(prec ) = 0.90585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6415
  6.4935  4.8945  3.8887  3.0597  3.0597  3.0351  2.3529  2.3529  2.5399  2.5077
  2.3274  2.3274  2.3145  2.1495  0.0006  1.3123  1.3123  1.7108  1.7108  1.8372
  0.9348  0.9348  1.5251  1.5251  1.3933  1.3933  0.2160  1.2357  1.2357  0.8991
  0.8991  0.4299  0.4299  0.6211  0.6211  0.7163  0.7163  0.5805  0.5805  0.7553
  0.7553  0.8802  0.8802  0.8787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.85902605
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.53476783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03056280
  PAW double counting   =     10799.38035498   -10824.32756562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.12658516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.37261607 eV

  energy without entropy =     -241.37261607  energy(sigma->0) =     -241.37261607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.9527: real time      1.9631
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     42.0884: real time     42.3928
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3339: real time      4.3602
    MIXING:  cpu time      0.2860: real time      0.2876
    --------------------------------------------
      LOOP:  cpu time     48.6676: real time     49.0103

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.4079318E-03  (-0.1845394E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.949524      0.000000      1.395716 electrons x Angstroem
 Tr[quadrupol]      -956.829676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.749353 eV
 added-field ion interaction        -33.552586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68494E-01    rms(broyden)= 0.68494E-01
  rms(prec ) = 0.90566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6578
  5.6909  4.9502  3.8856  2.9232  2.9232  2.6581  2.6581  2.5983  2.5983  2.2598
  2.2598  2.2754  2.0992  2.0992  0.0003  1.9750  1.1642  1.1642  1.6348  1.6348
  0.2037  1.3455  1.2860  1.2860  1.0538  1.0538  0.7243  0.7243  0.5778  0.5778
  0.6430  0.6430  0.6930  0.6930  1.0690  1.0690  0.6355  0.9594  0.8105  0.8105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.85740618
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.55388185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03040534
  PAW double counting   =     10799.33344028   -10824.28056259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1850.10861395
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.37220814 eV

  energy without entropy =     -241.37220814  energy(sigma->0) =     -241.37220814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.9549: real time      1.9653
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     39.7186: real time     40.0112
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3392: real time      4.3716
    MIXING:  cpu time      0.2713: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     46.2905: real time     46.6281

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5798551E-05  (-0.2941851E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.950171      0.000000      1.396022 electrons x Angstroem
 Tr[quadrupol]      -957.163531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.749682 eV
 added-field ion interaction        -33.559944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68395E-01    rms(broyden)= 0.68395E-01
  rms(prec ) = 0.90468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7073
  7.4470  4.9859  3.1473  3.1473  2.9872  2.9872  2.8132  2.6528  2.6528  2.4526
  2.3103  2.3103  2.0434  2.0434  0.0001  1.7429  1.7429  1.1578  1.1578  1.7243
  1.6658  0.2113  0.6960  0.6960  0.5617  0.5617  0.7043  0.7043  0.6429  0.6429
  0.6251  1.0012  1.0012  1.3356  1.2309  1.2309  1.2115  1.1124  0.8029  0.8970
  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.86509278
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.68794515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03084858
  PAW double counting   =     10799.23224900   -10824.17914616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.96753824
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.37221394 eV

  energy without entropy =     -241.37221394  energy(sigma->0) =     -241.37221394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.9529: real time      1.9660
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     45.9905: real time     46.3240
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3224: real time      4.3594
    MIXING:  cpu time      0.2837: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     52.5563: real time     52.9429

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.4367849E-02  (-0.3798154E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5468902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.947461      0.000000      1.394740 electrons x Angstroem
 Tr[quadrupol]      -957.685355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.748305 eV
 added-field ion interaction        -33.529120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68290E-01    rms(broyden)= 0.68290E-01
  rms(prec ) = 0.90365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7001
  7.4507  4.9830  3.5416  3.5416  2.8343  2.8343  2.7210  2.7210  2.6679  2.4602
  2.1167  2.1167  2.2392  2.2392  0.0003  1.8881  1.1588  1.1588  1.6407  1.6407
  1.6816  0.2102  1.3059  1.3059  1.3025  0.6077  0.6077  1.0854  1.0854  1.1487
  1.1114  0.7227  0.7227  0.5955  0.5955  0.8206  0.8206  0.6247  0.7178  0.7178
  0.7849  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.83289256
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.88549216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03091502
  PAW double counting   =     10799.05870507   -10824.00521526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.79827700
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.36784609 eV

  energy without entropy =     -241.36784609  energy(sigma->0) =     -241.36784609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.9566: real time      1.9671
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     44.4978: real time     44.8587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3443: real time      4.3735
    MIXING:  cpu time      0.2884: real time      0.2905
    --------------------------------------------
      LOOP:  cpu time     51.0941: real time     51.4967

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4246009E-03  (-0.2527331E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.947832      0.000000      1.394916 electrons x Angstroem
 Tr[quadrupol]      -957.785320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.748494 eV
 added-field ion interaction        -33.533344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68287E-01    rms(broyden)= 0.68287E-01
  rms(prec ) = 0.90361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7223
  8.1199  5.1947  3.6308  3.3653  3.3653  2.7244  2.7244  2.6692  2.3999  2.3999
  2.3203  2.3203  2.1882  2.1882  0.0002  1.7525  1.7525  1.1685  1.1685  1.6526
  1.6526  1.5031  1.5031  1.4563  0.2140  1.1877  1.1542  1.1542  0.6184  0.6184
  0.8878  0.8878  0.7173  0.7173  0.5773  0.5773  0.6798  0.6798  0.6113  0.9329
  0.9329  0.8018  0.8872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.83730458
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.93366541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03102801
  PAW double counting   =     10799.10229775   -10824.04884534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.74619191
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.36827069 eV

  energy without entropy =     -241.36827069  energy(sigma->0) =     -241.36827069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.9546: real time      1.9655
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     37.9159: real time     38.2058
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3354: real time      4.3628
    MIXING:  cpu time      0.3027: real time      0.3046
    --------------------------------------------
      LOOP:  cpu time     44.5152: real time     44.8454

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1800864E-02  (-0.7793493E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5468976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.946554      0.000000      1.394311 electrons x Angstroem
 Tr[quadrupol]      -957.925199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.747844 eV
 added-field ion interaction        -33.518797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68305E-01    rms(broyden)= 0.68305E-01
  rms(prec ) = 0.90371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7508
  8.0171  5.7550  5.0538  3.4172  3.1344  2.6342  2.6342  2.6222  2.4726  2.4726
  2.3136  2.3136  2.3295  2.1542  2.1542  1.9698  0.0001  1.6727  1.6727  1.2693
  1.2693  1.1104  1.1104  0.2076  1.3809  1.2250  1.2250  0.6314  0.6314  1.1811
  1.0824  1.0824  0.7240  0.7240  0.8956  0.8956  0.5702  0.5702  0.6622  0.6622
  0.6565  0.7977  0.7977  0.8798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.82210830
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.98160164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03133219
  PAW double counting   =     10799.18564039   -10824.13230768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.71183559
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.36646983 eV

  energy without entropy =     -241.36646983  energy(sigma->0) =     -241.36646983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.9529: real time      1.9660
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     37.7693: real time     38.2703
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3311: real time      4.3610
    MIXING:  cpu time      0.2803: real time      0.2817
    --------------------------------------------
      LOOP:  cpu time     44.3398: real time     44.8852

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1733740E-02  (-0.5723469E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5468766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.945508      0.000000      1.393816 electrons x Angstroem
 Tr[quadrupol]      -958.213206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.747314 eV
 added-field ion interaction        -33.506908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68268E-01    rms(broyden)= 0.68268E-01
  rms(prec ) = 0.90334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7897
  8.3944  6.1689  4.7393  3.2759  2.8059  2.7117  2.5847  2.5847  2.4924  2.2086
  2.2086  0.0002  2.0611  2.0611  1.9325  1.9325  1.5946  1.5946  0.2050  1.5713
  1.2149  1.2149  1.2277  1.2277  1.3477  1.2266  1.2266  0.6020  0.6020  0.5016
  0.7527  0.7527  1.0271  0.8714  0.8714  0.6750  0.6750  0.9288  0.7583  0.7583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.80968952
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80818.12164525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03167938
  PAW double counting   =     10799.21991097   -10824.16651390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.58288856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.36473609 eV

  energy without entropy =     -241.36473609  energy(sigma->0) =     -241.36473609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.9497: real time      1.9637
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time     46.2083: real time     46.5719
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3332: real time      4.3575
    MIXING:  cpu time      0.2744: real time      0.2776
    --------------------------------------------
      LOOP:  cpu time     52.7786: real time     53.1838

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1541412E-01  (-0.1103589E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5468175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.933981      0.000000      1.388361 electrons x Angstroem
 Tr[quadrupol]      -958.655633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.741476 eV
 added-field ion interaction        -33.375779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68350E-01    rms(broyden)= 0.68350E-01
  rms(prec ) = 0.90389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8129
  9.4598  5.6813  5.0530  3.2799  2.8163  2.8163  2.6146  2.6146  2.4788  2.1501
  2.1501  2.1465  0.0004  1.9857  1.9857  1.8795  1.8795  1.7292  0.2033  1.4591
  1.4591  1.3017  1.3017  1.1753  1.1753  1.3616  0.6014  0.6014  0.5002  1.2380
  1.1051  1.1051  0.7835  0.7835  0.8441  0.8441  0.6716  0.6716  0.9285  0.7469
  0.7469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.67272201
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80818.34310319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03129314
  PAW double counting   =     10799.38913903   -10824.33587825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.48246148
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.34932196 eV

  energy without entropy =     -241.34932196  energy(sigma->0) =     -241.34932196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.9556: real time      1.9655
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     45.0693: real time     45.4231
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3333: real time      4.3666
    MIXING:  cpu time      0.2775: real time      0.2805
    --------------------------------------------
      LOOP:  cpu time     51.6429: real time     52.0430

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.6208022E-02  (-0.3802120E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5468691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.938362      0.000000      1.390434 electrons x Angstroem
 Tr[quadrupol]      -958.324129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.743692 eV
 added-field ion interaction        -33.425609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68349E-01    rms(broyden)= 0.68349E-01
  rms(prec ) = 0.90396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8232
  9.8089  5.7024  5.0695  3.1286  3.1286  2.5948  2.5948  2.5390  2.5390  2.4856
  2.2853  2.2853  0.0008  2.1354  1.8978  1.8978  1.7363  1.7363  1.8242  0.2032
  1.2468  1.2468  1.4698  1.4698  1.1462  1.1462  0.4910  0.6130  0.6130  0.6630
  0.6630  0.7553  0.7553  0.6679  0.8621  0.8621  0.8399  0.8399  1.2952  0.9983
  1.1684  1.1684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.72476820
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80818.15319496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03113883
  PAW double counting   =     10799.37273736   -10824.31950934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.62634448
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.35552999 eV

  energy without entropy =     -241.35552999  energy(sigma->0) =     -241.35552999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.9581: real time      1.9681
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     41.2209: real time     41.5159
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      4.3298: real time      4.3584
    MIXING:  cpu time      0.2936: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time     47.8087: real time     48.1440

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3220113E-02  (-0.1446856E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.940423      0.000000      1.391410 electrons x Angstroem
 Tr[quadrupol]      -958.182031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.744735 eV
 added-field ion interaction        -33.449054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68438E-01    rms(broyden)= 0.68438E-01
  rms(prec ) = 0.90477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8331
  9.6074  5.4872  5.4872  3.3930  3.3930  2.6244  2.6244  2.5641  2.5641  2.4689
  2.2904  2.2904  0.0004  2.0646  2.0646  2.1081  1.9056  1.9056  0.2048  1.6896
  1.5356  1.5356  1.2494  1.2494  1.1193  1.1193  1.3231  1.2345  1.1623  0.4973
  0.5822  0.5822  0.6694  0.6694  0.7767  0.7767  0.8758  0.8758  0.9911  0.9911
  0.6590  0.8056  0.8056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.74925664
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80818.00723242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03076610
  PAW double counting   =     10799.39482689   -10824.34169931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.75056553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.35875010 eV

  energy without entropy =     -241.35875010  energy(sigma->0) =     -241.35875010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.9609: real time      1.9731
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     41.1856: real time     41.5049
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3327: real time      4.3573
    MIXING:  cpu time      0.3000: real time      0.3014
    --------------------------------------------
      LOOP:  cpu time     47.7863: real time     48.1438

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1521381E-02  (-0.1632716E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.941388      0.000000      1.391866 electrons x Angstroem
 Tr[quadrupol]      -958.106214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.745225 eV
 added-field ion interaction        -33.460036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68477E-01    rms(broyden)= 0.68477E-01
  rms(prec ) = 0.90516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8060
  9.3067  5.6500  5.6500  3.3842  3.3842  2.6080  2.6080  2.6491  2.6491  2.4747
  2.3324  2.3324  2.1056  2.0472  2.0472  0.0000  1.8410  1.8410  0.1869  1.7268
  1.5327  1.5327  1.3034  1.3034  0.3325  1.1156  1.1156  1.3057  1.3057  0.6172
  0.6172  0.8189  0.8189  0.4994  0.6261  0.6261  0.8793  0.8793  1.1470  0.9629
  0.9629  0.7809  0.7809  0.7736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.76072837
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.93831465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03065863
  PAW double counting   =     10799.40222359   -10824.34912723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.80939425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.36027148 eV

  energy without entropy =     -241.36027148  energy(sigma->0) =     -241.36027148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.9619: real time      1.9738
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     39.0992: real time     39.3983
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3261: real time      4.3508
    MIXING:  cpu time      0.2832: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     45.6768: real time     46.0139

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.4049321E-03  (-0.4645491E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5469123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.941158      0.000000      1.391758 electrons x Angstroem
 Tr[quadrupol]      -958.152766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.745108 eV
 added-field ion interaction        -33.457420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68479E-01    rms(broyden)= 0.68479E-01
  rms(prec ) = 0.90516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7140
  6.1161  5.1005  3.2034  3.2034  2.7550  2.6714  2.6714  2.1849  2.1849  2.3669
  2.2205  2.2205  2.1764  0.7639  0.7639  1.8786  1.8786  1.3465  1.3465  1.6851
  1.6851  1.5768  1.5129  1.5129  0.5117  0.5117  0.5078  0.6620  0.6620  1.3806
  0.8272  0.8272  0.7340  0.7340  1.0179  1.0179  1.1056  1.1056  1.0748  0.8554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -6.75799519
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80817.97192252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03068733
  PAW double counting   =     10799.39299435   -10824.33988072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1849.77816060
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.35986655 eV

  energy without entropy =     -241.35986655  energy(sigma->0) =     -241.35986655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.9595: real time      1.9709
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     52.3416: real time     52.7339
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3463: real time      4.3729
    MIXING:  cpu time      0.2694: real time      0.2710
    --------------------------------------------
      LOOP:  cpu time     58.9233: real time     59.3552

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1438114E+02  (-0.2898969E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2240325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.433839      0.000000     -1.151694 electrons x Angstroem
 Tr[quadrupol]     -1130.373445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.510230 eV
 added-field ion interaction         27.686370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36001E+01    rms(broyden)= 0.36001E+01
  rms(prec ) = 0.43476E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7254
  7.7234  5.0649  3.4400  3.4400  2.7773  0.0106  2.5835  2.5835  2.4113  2.2099
  2.2099  2.2787  2.2787  0.7778  0.7778  1.8382  1.8382  1.8874  1.8028  1.8028
  1.3714  1.3714  1.6680  1.5127  1.5127  1.4895  0.4991  0.4991  0.7105  0.7105
  0.5036  0.7580  0.7580  1.0109  1.0109  0.7422  0.7422  0.7919  1.1002  1.1002
  1.1426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.62067193
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80895.18010852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.35924902
  PAW double counting   =     10790.98822915   -10815.80528963
  entropy T*S    EENTRO =        -0.00119806
  eigenvalues    EBANDS =     -1848.78697123
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.74100654 eV

  energy without entropy =     -255.73980848  energy(sigma->0) =     -255.74040751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.9906: real time      2.0010
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     53.3872: real time     53.7753
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3288: real time      4.3573
    MIXING:  cpu time      0.2837: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     59.9963: real time     60.4248

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.1693353E+02  (-0.4111060E+02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5436641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.032167      0.000000      0.015221 electrons x Angstroem
 Tr[quadrupol]     -1140.390988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000089 eV
 added-field ion interaction         -0.365914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95355E-01    rms(broyden)= 0.95189E-01
  rms(prec ) = 0.11800E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6983
  7.7379  5.0608  3.6915  3.4099  2.7878  2.5535  2.5535  2.4124  2.3038  2.3038
  2.1797  2.1797  0.0196  1.9429  1.9429  0.8134  0.8134  1.9115  1.7134  1.7134
  1.4312  1.4312  1.6339  1.4568  1.4568  1.4918  0.3041  0.3369  0.5157  0.5157
  0.7567  0.7567  1.0745  1.0745  0.7228  0.7228  1.0991  1.0991  0.7560  0.7560
  0.8576  1.0356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07852981
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80931.22261227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07186555
  PAW double counting   =     10787.00407762   -10811.95087137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1767.85287354
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.80747341 eV

  energy without entropy =     -238.80747341  energy(sigma->0) =     -238.80747341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.9825: real time      1.9941
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     51.2887: real time     51.7009
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3410: real time      4.3680
    MIXING:  cpu time      0.2881: real time      0.2902
    --------------------------------------------
      LOOP:  cpu time     57.9068: real time     58.3596

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4498901E+00  (-0.8747071E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5547720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.331078      0.000000      0.156666 electrons x Angstroem
 Tr[quadrupol]     -1169.233756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009442 eV
 added-field ion interaction         -3.766212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11129E+00    rms(broyden)= 0.11128E+00
  rms(prec ) = 0.13807E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7139
  7.7795  5.0899  4.1716  3.2411  2.7873  2.5752  2.5752  2.4915  2.4915  2.5230
  2.3851  2.0571  2.0571  1.7184  1.7184  2.0060  0.0220  1.8328  1.6819  1.6819
  0.6892  0.6892  1.3024  1.3024  1.5459  1.4266  1.4266  0.4518  0.4518  0.4371
  0.5966  0.5966  1.3401  0.7999  0.7999  1.1106  1.1106  0.9519  0.9519  0.5632
  0.7400  0.7400  0.7872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.66887916
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80944.01813965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06547508
  PAW double counting   =     10806.11991795   -10831.09290049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1752.06500638
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.25736354 eV

  energy without entropy =     -239.25736354  energy(sigma->0) =     -239.25736354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.9736: real time      1.9860
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     53.9837: real time     54.3979
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3311: real time      4.3632
    MIXING:  cpu time      0.3051: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time     60.5994: real time     61.0599

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.3800182E+00  (-0.9386619E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5554872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.788029      0.000000      0.372896 electrons x Angstroem
 Tr[quadrupol]     -1178.424605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.053489 eV
 added-field ion interaction         -8.964301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11125E+00    rms(broyden)= 0.11125E+00
  rms(prec ) = 0.13920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7068
  7.9565  5.1499  4.3516  3.2397  2.8177  2.5864  2.5864  2.5804  2.4740  2.4740
  2.3854  2.1247  2.1247  1.7582  1.7582  2.0107  1.8622  1.6679  1.6679  0.0293
  1.3732  1.3732  0.7050  0.7050  1.5404  1.4498  1.4498  0.3897  0.3897  0.5673
  0.5673  0.4272  1.2529  0.8507  0.8507  1.0878  1.0878  1.0040  1.0040  0.6086
  0.6086  0.6972  0.6972  0.8080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.42674190
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80956.62647952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09605678
  PAW double counting   =     10798.22189603   -10823.19990378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1734.62010395
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.63738175 eV

  energy without entropy =     -239.63738175  energy(sigma->0) =     -239.63738175


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.9766: real time      1.9883
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     61.1505: real time     61.6013
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3453: real time      4.3711
    MIXING:  cpu time      0.2772: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     67.7557: real time     68.2476

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.8170601E+00  (-0.9820370E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5634858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.447412      0.000000      0.684916 electrons x Angstroem
 Tr[quadrupol]     -1196.377741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180454 eV
 added-field ion interaction        -16.465177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12165E+00    rms(broyden)= 0.12165E+00
  rms(prec ) = 0.15132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8029
  9.6671  5.8275  4.2303  3.0712  2.6494  2.6494  2.4887  2.4484  2.4484  2.2846
  2.2846  2.3113  2.0087  2.0087  0.0129  1.6880  1.6880  1.8332  1.0382  1.0382
  0.7336  0.7336  1.5140  1.5140  0.5950  0.5950  0.5142  0.5142  0.6811  0.6811
  0.7364  0.9669  0.9669  0.8723  0.8723  1.1391  1.1391  1.2472  1.2472  1.1752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.79890166
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80973.51834681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10111572
  PAW double counting   =     10796.58205964   -10821.57635728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1710.90622555
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.45444182 eV

  energy without entropy =     -240.45444182  energy(sigma->0) =     -240.45444182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.9806: real time      1.9911
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     53.0917: real time     53.6312
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3294: real time      4.3599
    MIXING:  cpu time      0.2738: real time      0.2752
    --------------------------------------------
      LOOP:  cpu time     59.6819: real time     60.2637

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.9229776E+00  (-0.3705901E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5611273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.079326      0.000000      0.983938 electrons x Angstroem
 Tr[quadrupol]     -1201.220561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.372415 eV
 added-field ion interaction        -23.653569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13674E+00    rms(broyden)= 0.13674E+00
  rms(prec ) = 0.16861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7831
  9.7335  5.7852  4.2236  3.1325  2.7626  2.7626  2.4925  2.4206  2.4206  2.2952
  2.2952  2.3022  2.0460  2.0460  0.0107  1.6795  1.6795  1.8505  1.2173  1.2173
  0.7455  0.7455  1.4832  1.4832  0.3860  0.4825  0.4825  0.6295  0.6295  0.6767
  0.6767  0.7469  0.8949  0.8949  0.9323  0.9323  1.1381  1.1381  1.2383  1.2383
  1.1585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.41854859
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80978.22554296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11348498
  PAW double counting   =     10805.56971158   -10830.59615642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1699.72187596
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.37741939 eV

  energy without entropy =     -241.37741939  energy(sigma->0) =     -241.37741939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.9821: real time      1.9953
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     50.1256: real time     50.5161
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.3733: real time      4.3987
    MIXING:  cpu time      0.2811: real time      0.2825
    --------------------------------------------
      LOOP:  cpu time     56.7696: real time     57.2001

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4228142E+00  (-0.4633749E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5441263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.309808      0.000000      1.093003 electrons x Angstroem
 Tr[quadrupol]     -1201.131190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.459552 eV
 added-field ion interaction        -26.275444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20540E+00    rms(broyden)= 0.20540E+00
  rms(prec ) = 0.24367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7434
  9.7225  5.7694  4.2193  3.2211  2.7723  2.7723  2.4922  2.4320  2.4320  2.2803
  2.2803  2.3055  2.0401  2.0401  0.0305  0.0305  1.6791  1.6791  1.8548  1.2267
  1.2267  0.7450  0.7450  1.4808  1.4808  0.3492  0.4875  0.4875  0.6303  0.6303
  0.6813  0.6813  0.8863  0.8863  0.7475  1.1472  1.1472  1.2394  1.2394  1.1635
  0.9301  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.70953738
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80977.85828566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10673563
  PAW double counting   =     10808.02094439   -10833.05455042
  entropy T*S    EENTRO =        -0.00534318
  eigenvalues    EBANDS =     -1697.78368249
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.80023356 eV

  energy without entropy =     -241.79489038  energy(sigma->0) =     -241.79756197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.9871: real time      2.0018
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.8493: real time     47.2095
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3186: real time      4.3545
    MIXING:  cpu time      0.2944: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     53.4559: real time     53.8681

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.8926292E+00  (-0.8539951E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5609824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.669213      0.000000      0.789872 electrons x Angstroem
 Tr[quadrupol]     -1175.902051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239997 eV
 added-field ion interaction        -18.988287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16914E+00    rms(broyden)= 0.16914E+00
  rms(prec ) = 0.19761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7328
  9.7291  5.8670  4.4984  3.0833  2.9320  2.9320  2.3541  2.3541  2.5025  2.4018
  2.4018  2.3072  0.0198  0.1534  0.1534  2.0046  2.0046  1.8839  1.6874  1.6874
  0.7964  0.7964  1.5304  1.5304  1.2463  1.2463  0.4063  0.4921  0.4921  0.6239
  0.6239  0.6972  0.6972  0.8256  0.8256  0.7487  0.8785  1.0715  1.0715  1.3467
  1.1416  1.2323  1.2323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.21624907
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80956.50582523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05270915
  PAW double counting   =     10808.98981426   -10834.00994230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1725.71502008
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.90760432 eV

  energy without entropy =     -240.90760432  energy(sigma->0) =     -240.90760432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.9927: real time      2.0030
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     51.3405: real time     51.7206
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3301: real time      4.3581
    MIXING:  cpu time      0.2994: real time      0.3013
    --------------------------------------------
      LOOP:  cpu time     57.9696: real time     58.3898

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4179402E+00  (-0.2122433E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5615295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.928395      0.000000      0.912518 electrons x Angstroem
 Tr[quadrupol]     -1174.852586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320313 eV
 added-field ion interaction        -21.936641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16337E+00    rms(broyden)= 0.16337E+00
  rms(prec ) = 0.19372E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7188
  9.5874  5.5868  4.8619  3.0480  3.0480  2.8484  2.4499  2.4499  2.4841  2.3947
  2.3947  2.3240  1.9648  1.9648  1.7115  1.7115  1.8289  0.0145  0.1882  0.1882
  1.5783  1.5783  0.8680  0.8680  1.2111  1.2111  0.4015  0.4783  0.4783  0.8636
  0.8636  0.6192  0.6192  1.3616  1.3616  0.6038  0.7384  0.7384  0.7985  0.8744
  1.0636  1.0636  1.1343  1.2020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.18757850
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80957.72444860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04655968
  PAW double counting   =     10803.83323059   -10828.85516818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1721.87770733
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.32554454 eV

  energy without entropy =     -241.32554454  energy(sigma->0) =     -241.32554454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.9996: real time      2.0117
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     52.7810: real time     53.1986
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3260: real time      4.3518
    MIXING:  cpu time      0.2827: real time      0.2841
    --------------------------------------------
      LOOP:  cpu time     59.3958: real time     59.8526

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.6638685E-01  (-0.7577765E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5620634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.832675      0.000000      0.867223 electrons x Angstroem
 Tr[quadrupol]     -1174.821555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.289303 eV
 added-field ion interaction        -20.847767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15840E+00    rms(broyden)= 0.15840E+00
  rms(prec ) = 0.19017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6878
  9.0295  6.1629  4.0889  3.1637  2.7941  2.4061  2.4061  2.1719  2.1719  2.3356
  2.0715  2.0013  2.0013  1.6782  1.6782  1.3655  1.3655  0.0279  0.1843  0.1843
  1.4747  1.4747  1.3267  1.3267  1.3588  1.0183  1.0183  0.6721  0.6721  0.4564
  0.4564  0.5582  0.5582  0.9485  0.9485  0.8544  0.8544  0.7340  0.7340  0.7787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.30746225
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80959.92897321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03368644
  PAW double counting   =     10793.96269396   -10818.97414547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1720.72429245
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.25915768 eV

  energy without entropy =     -241.25915768  energy(sigma->0) =     -241.25915768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.9893: real time      2.0078
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     51.3295: real time     51.7993
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3348: real time      4.3628
    MIXING:  cpu time      0.2714: real time      0.2727
    --------------------------------------------
      LOOP:  cpu time     57.9321: real time     58.4496

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3309279E-01  (-0.1623199E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5625618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.822858      0.000000      0.862577 electrons x Angstroem
 Tr[quadrupol]     -1176.967093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.286212 eV
 added-field ion interaction        -20.736095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15791E+00    rms(broyden)= 0.15791E+00
  rms(prec ) = 0.19034E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7126
  9.0287  6.1935  4.0963  3.0708  3.0708  2.5189  2.5189  2.3502  2.3502  2.4067
  2.1110  2.1110  1.8921  1.8921  1.5920  1.5920  1.5528  1.5528  1.4848  1.4848
  0.0250  0.1796  0.1796  1.3132  1.3132  1.0171  1.0171  0.6891  0.6891  0.9616
  0.9616  0.4687  0.4687  0.5702  0.5702  0.9494  0.9494  0.7007  0.7007  0.8118
  0.8118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.42222538
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80964.43949154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01997811
  PAW double counting   =     10790.34085142   -10815.35983377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1716.34039087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.29225047 eV

  energy without entropy =     -241.29225047  energy(sigma->0) =     -241.29225047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.9855: real time      1.9975
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     53.0968: real time     53.5002
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3345: real time      4.3634
    MIXING:  cpu time      0.2839: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     59.7074: real time     60.1531

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.5459845E-01  (-0.4087991E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5623381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.870735      0.000000      0.885233 electrons x Angstroem
 Tr[quadrupol]     -1181.736823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.301444 eV
 added-field ion interaction        -21.280725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15287E+00    rms(broyden)= 0.15287E+00
  rms(prec ) = 0.18618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7219
  9.6937  6.0665  4.0588  3.1991  3.1991  2.7009  2.3707  2.3707  2.4072  2.4072
  2.1179  2.1179  1.8946  1.8946  0.0162  0.1952  0.1952  1.5534  1.5534  1.6213
  1.6213  1.4787  1.4787  1.2204  1.2204  1.0891  1.0891  1.2361  0.9734  0.9734
  0.5040  0.5040  0.7507  0.7507  0.9558  0.5034  0.8405  0.8405  0.6053  0.6053
  0.7235  0.7235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.86236349
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80973.75346328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.00367715
  PAW double counting   =     10783.58365565   -10808.60476221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1706.50273052
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.34684892 eV

  energy without entropy =     -241.34684892  energy(sigma->0) =     -241.34684892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.9866: real time      1.9981
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.9339: real time     51.3942
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3287: real time      4.3593
    MIXING:  cpu time      0.2914: real time      0.2928
    --------------------------------------------
      LOOP:  cpu time     57.5469: real time     58.0507

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1824695E-01  (-0.2328380E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5629488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.852639      0.000000      0.876670 electrons x Angstroem
 Tr[quadrupol]     -1178.821778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295641 eV
 added-field ion interaction        -21.074868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15567E+00    rms(broyden)= 0.15567E+00
  rms(prec ) = 0.18853E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7289
  9.7898  6.0629  3.9870  3.2082  3.2082  2.7809  2.7809  2.2754  2.2754  2.3316
  2.1854  2.1854  2.1084  1.9353  1.9353  1.5512  1.5512  1.5208  1.5208  1.4654
  1.2005  1.2005  1.3360  1.3360  0.0156  0.2039  0.2039  1.0016  1.0016  0.4891
  0.4891  0.7294  0.7294  0.4686  0.9474  0.9474  0.8583  0.8583  0.8365  0.8365
  0.6742  0.6742  0.6448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.07402438
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80973.84121676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98535418
  PAW double counting   =     10785.05672692   -10810.07588289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1706.59201859
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.32860196 eV

  energy without entropy =     -241.32860196  energy(sigma->0) =     -241.32860196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.9887: real time      1.9993
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     54.5800: real time     54.9941
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3296: real time      4.3630
    MIXING:  cpu time      0.3040: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time     61.2091: real time     61.6700

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.3638274E-02  (-0.5631387E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5634791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.862210      0.000000      0.881199 electrons x Angstroem
 Tr[quadrupol]     -1179.934705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298703 eV
 added-field ion interaction        -21.183741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15628E+00    rms(broyden)= 0.15628E+00
  rms(prec ) = 0.18887E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7500
  9.7664  6.0626  3.8580  3.8580  3.1999  3.1999  2.6972  2.4118  2.4118  2.3317
  2.3317  2.2968  2.1107  1.9320  1.9320  1.6338  1.6338  1.2916  1.2916  0.0189
  0.1866  0.1866  1.5691  1.5691  1.4352  1.4352  1.0129  1.0129  1.0554  1.0554
  1.0732  1.0732  0.7327  0.7327  0.5064  0.5064  0.5391  0.5391  0.6369  0.6369
  0.7905  0.7905  0.8274  0.8274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.96208823
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80976.54636835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.97450697
  PAW double counting   =     10784.58555913   -10809.60400901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1703.76115145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.32496369 eV

  energy without entropy =     -241.32496369  energy(sigma->0) =     -241.32496369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.9853: real time      1.9975
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     50.0943: real time     50.4965
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3307: real time      4.3656
    MIXING:  cpu time      0.2793: real time      0.2810
    --------------------------------------------
      LOOP:  cpu time     56.6961: real time     57.1470

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5962086E-01  (-0.1001528E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5637247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.888201      0.000000      0.893498 electrons x Angstroem
 Tr[quadrupol]     -1184.272494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307099 eV
 added-field ion interaction        -21.479410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15660E+00    rms(broyden)= 0.15660E+00
  rms(prec ) = 0.18957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8090
 10.5486  5.5178  4.5027  3.5124  3.0194  3.0194  2.6490  2.5229  2.5229  2.3991
  2.2678  2.2678  1.5966  1.5966  1.7114  1.7114  1.8016  1.7785  1.7785  0.0169
  0.2051  0.2051  1.3051  1.0960  1.0960  1.1375  1.1375  0.9200  0.9200  0.4594
  0.4594  0.6602  0.6602  0.6437  0.6437  0.5785  0.7466  0.7466  0.9998  0.9998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65802375
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80980.53660113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.97194692
  PAW double counting   =     10782.72741777   -10807.74703349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1699.52274918
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.38458455 eV

  energy without entropy =     -241.38458455  energy(sigma->0) =     -241.38458455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.9937: real time      2.0038
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     56.9353: real time     57.3886
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      4.3317: real time      4.3605
    MIXING:  cpu time      0.2741: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     63.5441: real time     64.0376

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.4629291E-01  (-0.1884788E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5640896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.888111      0.000000      0.893455 electrons x Angstroem
 Tr[quadrupol]     -1188.746650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307070 eV
 added-field ion interaction        -21.478383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15812E+00    rms(broyden)= 0.15812E+00
  rms(prec ) = 0.19158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8320
 10.8595  5.6372  4.6038  3.6194  3.1004  3.1004  2.6093  2.6093  2.6351  2.4477
  2.4477  2.3307  1.7872  1.7872  1.6911  1.6911  1.8027  1.8010  1.5646  1.5646
  0.0171  0.2009  0.2009  1.0631  1.0631  1.1736  1.1736  0.4974  0.4974  0.9477
  0.9477  0.5906  0.5906  0.7171  0.7171  0.6379  0.6379  0.8761  0.8761  0.9672
  1.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65907914
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80983.73728356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.96399004
  PAW double counting   =     10782.21157039   -10807.22988316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1696.36276110
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.43087746 eV

  energy without entropy =     -241.43087746  energy(sigma->0) =     -241.43087746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      2.0029: real time      2.0188
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     48.3233: real time     48.6673
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3445: real time      4.3713
    MIXING:  cpu time      0.2818: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     54.9588: real time     55.3472

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5654336E-01  (-0.1489385E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5640644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.826856      0.000000      0.864469 electrons x Angstroem
 Tr[quadrupol]     -1191.580092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.287469 eV
 added-field ion interaction        -20.781571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15956E+00    rms(broyden)= 0.15956E+00
  rms(prec ) = 0.19296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8172
 11.0243  5.5309  4.7772  3.4715  3.0883  3.0883  2.8901  2.6033  2.6033  2.4019
  2.4019  2.2239  2.2239  1.9229  1.6952  1.6952  0.0175  0.2047  0.2047  1.6722
  1.6722  1.5297  1.5297  1.2106  1.2106  0.5103  0.5103  0.9747  0.9747  0.5326
  0.5326  0.6651  0.6651  1.0296  1.0296  0.9502  0.9502  0.7814  0.7814  0.7446
  0.8303  0.9652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.37549254
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80985.11954428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.95679254
  PAW double counting   =     10782.15838071   -10807.17503797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1695.63482844
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.37433410 eV

  energy without entropy =     -241.37433410  energy(sigma->0) =     -241.37433410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      2.0065: real time      2.0205
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.4820: real time     49.8943
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3360: real time      4.3628
    MIXING:  cpu time      0.2950: real time      0.2964
    --------------------------------------------
      LOOP:  cpu time     56.1253: real time     56.5799

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3920709E-01  (-0.3199392E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5639277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.780572      0.000000      0.842568 electrons x Angstroem
 Tr[quadrupol]     -1193.864116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273088 eV
 added-field ion interaction        -20.255069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16036E+00    rms(broyden)= 0.16036E+00
  rms(prec ) = 0.19376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7990
 11.0614  5.1331  4.7355  3.4731  3.1013  3.1013  3.0939  2.5690  2.5690  2.3073
  2.3073  2.4286  2.3717  0.0213  0.1795  0.1795  1.8976  1.6950  1.6950  1.2644
  1.2644  1.6782  1.5892  1.5291  1.5291  0.9456  0.9456  1.1835  1.1835  0.4921
  0.4921  0.8681  0.8681  0.6429  0.6429  0.6237  0.6237  0.6949  0.6949  0.8565
  0.8565  0.9725  0.9969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.91637601
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80986.59392819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.95608047
  PAW double counting   =     10782.13379359   -10807.14963758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1694.66222210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.33512701 eV

  energy without entropy =     -241.33512701  energy(sigma->0) =     -241.33512701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      2.0132: real time      2.0249
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     47.6967: real time     48.0787
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3409: real time      4.3728
    MIXING:  cpu time      0.2994: real time      0.3014
    --------------------------------------------
      LOOP:  cpu time     54.3566: real time     54.7844

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3279368E-01  (-0.2272744E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5638971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.739470      0.000000      0.823118 electrons x Angstroem
 Tr[quadrupol]     -1197.209929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260625 eV
 added-field ion interaction        -19.787501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16133E+00    rms(broyden)= 0.16133E+00
  rms(prec ) = 0.19471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8360
 11.3888  5.5943  4.8622  3.8637  3.0787  3.0787  3.0638  2.7135  2.5025  2.5025
  2.2430  2.2430  2.3660  1.7182  1.7182  1.9747  1.9747  1.6355  1.6355  1.7189
  0.0187  0.1956  0.1956  1.4659  1.4659  0.9938  0.9938  1.1847  1.1847  0.4693
  0.4693  0.8169  0.8169  0.6297  0.6297  0.7273  0.7273  0.6351  0.6827  0.8442
  0.8442  0.8805  0.9733  1.0622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.39640663
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80989.18760255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.96181721
  PAW double counting   =     10782.72352423   -10807.74075036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1692.52013929
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.30233332 eV

  energy without entropy =     -241.30233332  energy(sigma->0) =     -241.30233332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      2.0125: real time      2.0249
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.7127: real time     45.0653
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3280: real time      4.3596
    MIXING:  cpu time      0.2835: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     51.3428: real time     51.7411

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1176386E-01  (-0.1624193E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5636571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.730031      0.000000      0.818652 electrons x Angstroem
 Tr[quadrupol]     -1202.061021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257805 eV
 added-field ion interaction        -19.680135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16093E+00    rms(broyden)= 0.16093E+00
  rms(prec ) = 0.19437E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8257
 10.5155  5.1618  4.2939  3.3301  3.0002  3.0002  2.5906  2.5906  2.3114  2.3114
  2.4636  2.3367  2.0111  2.0111  1.9749  1.8449  1.8449  1.5348  1.5348  0.0234
  0.1940  0.1940  1.5245  1.2326  1.2326  0.9958  0.9958  0.3710  0.9040  0.9040
  0.5338  0.5338  0.6952  0.6952  0.5485  1.1578  1.0362  0.9152  0.9152  0.7634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.50659278
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80994.03361809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.97094987
  PAW double counting   =     10782.55437322   -10807.57276006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1687.78051798
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.29056946 eV

  energy without entropy =     -241.29056946  energy(sigma->0) =     -241.29056946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      2.0117: real time      2.0241
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     49.4438: real time     49.8139
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3415: real time      4.3708
    MIXING:  cpu time      0.2760: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     56.0801: real time     56.4941

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1379141E-01  (-0.7772417E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5633114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.723092      0.000000      0.815368 electrons x Angstroem
 Tr[quadrupol]     -1206.577998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255740 eV
 added-field ion interaction        -19.601194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16059E+00    rms(broyden)= 0.16059E+00
  rms(prec ) = 0.19402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8380
 10.3140  5.7444  4.3011  3.7376  2.9453  2.9453  2.7460  2.7460  2.3943  2.3943
  2.4596  2.3313  2.2126  1.9020  1.9020  0.0223  0.1787  0.1787  1.6169  1.6169
  1.6904  1.6904  1.6350  1.2040  1.2040  1.0492  1.0492  0.4758  0.4758  0.5096
  0.6270  0.6270  0.8379  0.8379  1.2166  0.7317  1.0849  0.8863  0.8863  0.9749
  0.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.58759821
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -80998.14157371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.97834990
  PAW double counting   =     10783.32303007   -10808.34165715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1683.74693618
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.27677805 eV

  energy without entropy =     -241.27677805  energy(sigma->0) =     -241.27677805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      2.0079: real time      2.0226
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     54.8243: real time     55.2367
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3391: real time      4.3658
    MIXING:  cpu time      0.2852: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     61.4627: real time     61.9182

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.2770135E-01  (-0.7552200E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5631829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.705826      0.000000      0.807198 electrons x Angstroem
 Tr[quadrupol]     -1208.885948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250641 eV
 added-field ion interaction        -19.404788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16028E+00    rms(broyden)= 0.16028E+00
  rms(prec ) = 0.19365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8794
 10.4507  6.9202  4.3599  4.3599  3.1546  2.9753  2.9753  2.5854  2.4109  2.4109
  2.4374  2.4043  2.3440  1.8002  1.8002  1.8090  1.8090  0.0189  0.2024  0.2024
  1.6378  1.5412  1.5412  1.3615  1.3615  1.0042  1.0042  0.3652  1.2058  1.0130
  1.0130  0.5495  0.5495  0.5255  0.8906  0.8906  0.7341  0.7341  1.0503  0.8775
  0.8775  0.7752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.78910345
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81000.05250806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98222183
  PAW double counting   =     10783.78954454   -10808.80809600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1682.01375325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.24907669 eV

  energy without entropy =     -241.24907669  energy(sigma->0) =     -241.24907669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      2.0109: real time      2.0210
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     53.7237: real time     54.1152
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3328: real time      4.3672
    MIXING:  cpu time      0.2895: real time      0.2918
    --------------------------------------------
      LOOP:  cpu time     60.3637: real time     60.8021

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3239981E-01  (-0.1893129E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5630683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.686914      0.000000      0.798248 electrons x Angstroem
 Tr[quadrupol]     -1211.329575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245114 eV
 added-field ion interaction        -19.189645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15969E+00    rms(broyden)= 0.15969E+00
  rms(prec ) = 0.19298E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8944
 10.4434  8.1004  4.4705  4.4705  3.3312  2.9457  2.9457  2.5740  2.4058  2.4058
  2.4572  2.3992  2.2856  1.8505  1.8505  1.8930  1.8930  0.0198  0.1938  0.1938
  1.5175  1.5175  1.4834  1.3430  1.3430  1.1283  1.1283  1.0121  1.0121  1.2718
  0.3667  0.5214  0.5214  1.0498  0.8941  0.8941  0.6785  0.6785  0.7493  0.7493
  0.8887  0.7911  0.7911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.00977350
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81002.19183156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98708466
  PAW double counting   =     10784.11842584   -10809.13671720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1680.06782293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.21667688 eV

  energy without entropy =     -241.21667688  energy(sigma->0) =     -241.21667688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      2.0099: real time      2.0224
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.2075: real time     52.6061
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3285: real time      4.3541
    MIXING:  cpu time      0.3044: real time      0.3077
    --------------------------------------------
      LOOP:  cpu time     58.8565: real time     59.2964

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1454086E-01  (-0.1911134E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5629701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.680556      0.000000      0.795240 electrons x Angstroem
 Tr[quadrupol]     -1212.558904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243270 eV
 added-field ion interaction        -19.117324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15903E+00    rms(broyden)= 0.15903E+00
  rms(prec ) = 0.19228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8599
 10.1376  8.3620  4.5264  4.5264  3.3376  2.9737  2.9737  2.5746  2.4612  2.3686
  2.3686  2.3269  2.3269  1.8778  1.8778  1.8909  1.8909  0.0229  0.1853  0.1853
  1.5335  1.5335  1.1590  1.1590  1.4202  1.4202  1.2870  1.2870  1.0039  1.0039
  0.3002  0.3002  0.8902  0.8902  0.5717  0.5717  0.5436  0.7022  0.7022  1.0560
  0.7405  0.8275  0.8275  0.9099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.08393851
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81003.23663126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98940840
  PAW double counting   =     10784.22262910   -10809.24072274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1679.08516884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.20213602 eV

  energy without entropy =     -241.20213602  energy(sigma->0) =     -241.20213602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      2.0086: real time      2.0189
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     48.6192: real time     48.9875
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3374: real time      4.3660
    MIXING:  cpu time      0.2813: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     55.2532: real time     55.6618

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2000510E-01  (-0.1069117E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5630145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.690915      0.000000      0.800142 electrons x Angstroem
 Tr[quadrupol]     -1211.900364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246278 eV
 added-field ion interaction        -19.235164 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15920E+00    rms(broyden)= 0.15920E+00
  rms(prec ) = 0.19254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
  9.6255  7.9379  4.3934  3.3405  2.8390  2.8390  2.7846  2.4636  2.2541  2.2541
  2.3417  2.3042  0.1094  0.1094  2.0733  1.7047  1.7047  0.2533  0.2533  0.1843
  1.6656  1.6656  0.3826  1.2428  1.2428  1.4101  1.4101  1.3901  0.8867  0.8867
  1.1272  1.1272  0.6110  0.6110  0.6645  0.8510  0.8510  0.8281  1.0333  1.0517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.96309042
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81002.72026466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98824927
  PAW double counting   =     10784.05870465   -10809.07716945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1679.49916216
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.22214113 eV

  energy without entropy =     -241.22214113  energy(sigma->0) =     -241.22214113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      2.0095: real time      2.0219
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     51.8156: real time     52.3549
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3841: real time      4.4556
    MIXING:  cpu time      0.2740: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     58.4892: real time     59.1142

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3597734E-01  (-0.1019211E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5629242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.671033      0.000000      0.790734 electrons x Angstroem
 Tr[quadrupol]     -1212.841577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240521 eV
 added-field ion interaction        -19.008991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15874E+00    rms(broyden)= 0.15874E+00
  rms(prec ) = 0.19199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9042
  9.0863  9.0863  4.5495  3.5250  3.5250  3.3211  2.6788  2.6788  2.4514  2.2686
  2.2686  2.2566  1.7709  1.7709  1.9775  0.0138  0.2043  0.2043  1.6859  1.6859
  1.6229  1.6229  1.5622  1.5622  0.8565  0.8565  0.3717  1.3399  0.9533  0.9533
  0.5468  0.5468  0.8338  0.8338  0.7356  0.7356  1.0268  1.0268  0.8309  1.1222
  1.1222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.19502132
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81003.25003328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98878197
  PAW double counting   =     10784.19459235   -10809.21209932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1679.16683763
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.18616378 eV

  energy without entropy =     -241.18616378  energy(sigma->0) =     -241.18616378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      2.0100: real time      2.0201
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     54.7918: real time     55.1821
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3433: real time      4.3713
    MIXING:  cpu time      0.2806: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     61.4326: real time     61.8623

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1667067E-01  (-0.1642995E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5627997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.662053      0.000000      0.786485 electrons x Angstroem
 Tr[quadrupol]     -1213.405992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237943 eV
 added-field ion interaction        -18.906845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15839E+00    rms(broyden)= 0.15839E+00
  rms(prec ) = 0.19155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8589
  8.9772  8.9772  4.5714  3.6577  3.3566  3.3566  2.8268  2.6031  2.4558  2.2547
  2.2547  2.2781  1.5210  1.5210  1.9744  1.6130  1.6130  1.7717  1.7717  0.0749
  0.0749  0.0636  0.2938  0.2938  1.5892  1.5892  0.8217  0.8217  0.5618  0.5618
  1.0603  1.0603  0.8546  0.8546  0.7336  0.7336  1.3493  1.1536  1.1536  0.8417
  1.0887  1.0887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.29974479
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81003.64758618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.98966582
  PAW double counting   =     10784.31215371   -10809.32940473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1678.85847732
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.16949311 eV

  energy without entropy =     -241.16949311  energy(sigma->0) =     -241.16949311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      2.0107: real time      2.0213
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     57.8507: real time     58.2950
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3253: real time      4.3573
    MIXING:  cpu time      0.2946: real time      0.2966
    --------------------------------------------
      LOOP:  cpu time     64.4881: real time     64.9770

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.8832089E-01  (-0.9110919E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5622217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.611070      0.000000      0.762359 electrons x Angstroem
 Tr[quadrupol]     -1216.634878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223569 eV
 added-field ion interaction        -18.326880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15725E+00    rms(broyden)= 0.15725E+00
  rms(prec ) = 0.19015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9088
 10.2673 10.2673  4.7157  3.8984  3.2953  3.2953  2.8025  2.5962  2.4629  2.2901
  2.2901  2.2854  1.7478  1.7478  1.4808  1.4808  1.9765  1.7867  1.7867  1.6407
  1.6407  0.0216  0.1903  0.1903  0.4054  0.4054  0.8386  0.8386  0.3668  1.3792
  1.3148  1.0849  1.0849  0.5530  0.5530  0.9438  0.9438  1.0439  1.0439  0.7395
  0.7395  0.8220  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.89408375
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81006.00948799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.99587716
  PAW double counting   =     10785.00177568   -10810.01763785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1677.01019378
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.08117222 eV

  energy without entropy =     -241.08117222  energy(sigma->0) =     -241.08117222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      2.0065: real time      2.0192
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.8105: real time     53.2097
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3426: real time      4.3672
    MIXING:  cpu time      0.2995: real time      0.3010
    --------------------------------------------
      LOOP:  cpu time     59.4649: real time     59.9029

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1137091E+00  (-0.2510953E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5618607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.550790      0.000000      0.733835 electrons x Angstroem
 Tr[quadrupol]     -1223.530446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207152 eV
 added-field ion interaction        -17.641158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15551E+00    rms(broyden)= 0.15551E+00
  rms(prec ) = 0.18797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9462
 11.3986 11.3986  4.7470  3.9022  3.2442  3.2442  2.8100  2.5995  2.3778  2.3778
  2.2867  2.2867  1.5411  1.5411  1.7783  1.7783  1.9758  1.8238  1.8238  0.0124
  0.1524  0.1524  0.9198  0.9198  0.3574  0.3574  1.5505  1.5505  1.4299  1.4299
  0.7072  0.7072  1.0080  1.0080  1.0724  1.0724  0.5137  0.5711  0.7595  0.7595
  1.0153  1.0153  0.7952  0.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.59622339
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81011.37327223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.00877954
  PAW double counting   =     10785.95139509   -10810.96519709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1672.24980263
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.96746313 eV

  energy without entropy =     -240.96746313  energy(sigma->0) =     -240.96746313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      2.0054: real time      2.0176
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     54.8987: real time     55.2961
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3386: real time      4.3647
    MIXING:  cpu time      0.2840: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     61.5333: real time     61.9728

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1344673E+00  (-0.4131756E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5611397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.480389      0.000000      0.700521 electrons x Angstroem
 Tr[quadrupol]     -1231.988551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188771 eV
 added-field ion interaction        -16.840307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15288E+00    rms(broyden)= 0.15288E+00
  rms(prec ) = 0.18481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9755
 11.3248 11.3248  4.1953  4.1953  2.9225  2.9225  2.9447  1.9159  1.9159  2.3842
  2.2569  2.2569  2.1674  2.1674  1.4782  1.4782  1.8301  1.8301  0.0108  0.1470
  0.1470  0.9796  0.9796  0.3880  0.3880  1.5074  1.5074  1.3727  1.3727  0.4011
  0.5482  0.6431  0.8338  0.8338  1.0908  0.7448  0.8980  0.8980  0.9089  0.9089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.41545508
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81017.74544707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02449446
  PAW double counting   =     10786.98967899   -10812.00128944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1666.58029870
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.83299588 eV

  energy without entropy =     -240.83299588  energy(sigma->0) =     -240.83299588


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      2.0052: real time      2.0168
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     56.6114: real time     57.2201
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3366: real time      4.3639
    MIXING:  cpu time      0.2704: real time      0.2717
    --------------------------------------------
      LOOP:  cpu time     63.2304: real time     63.8792

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.3230162E+00  (-0.1381810E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5586172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.302208      0.000000      0.616205 electrons x Angstroem
 Tr[quadrupol]     -1245.839947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146064 eV
 added-field ion interaction        -14.813386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14767E+00    rms(broyden)= 0.14767E+00
  rms(prec ) = 0.17847E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9365
 11.1683 11.1683  4.1586  4.1586  2.9552  2.9552  2.9254  1.9648  1.9648  2.3870
  2.2669  2.2669  2.1749  2.1749  1.8123  1.8123  1.3961  1.3961  0.9708  0.9708
  0.0093  0.1701  0.1701  0.3745  0.3745  1.5361  1.5361  1.3818  1.3818  0.4195
  0.4195  0.8698  0.8698  0.6295  0.6716  1.0037  1.0037  0.9329  0.9329  0.8169
  0.8445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.48508286
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81027.68851095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04920129
  PAW double counting   =     10789.17973689   -10814.18533559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1658.41456496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.50997966 eV

  energy without entropy =     -240.50997966  energy(sigma->0) =     -240.50997966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      2.0037: real time      2.0141
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.9116: real time     49.2723
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3310: real time      4.3578
    MIXING:  cpu time      0.2871: real time      0.2886
    --------------------------------------------
      LOOP:  cpu time     55.5397: real time     55.9391

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2024068E-01  (-0.2087727E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5586044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.290754      0.000000      0.610786 electrons x Angstroem
 Tr[quadrupol]     -1247.105329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143506 eV
 added-field ion interaction        -14.683096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14334E+00    rms(broyden)= 0.14334E+00
  rms(prec ) = 0.17412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9353
 11.5607 11.5607  4.3750  3.9776  2.9864  2.9078  2.9078  2.1474  2.1474  2.4041
  2.1375  2.1375  2.1953  2.1953  2.0524  1.7625  1.5891  1.5891  0.0226  0.0497
  0.1857  0.1857  0.9046  0.9046  1.4876  1.4876  1.3278  1.3278  0.4752  0.4752
  0.4291  1.0938  1.0938  0.7492  0.7492  1.0557  0.9336  0.9336  0.6741  0.6741
  0.6561  0.7748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.61793045
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81028.66652457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05126752
  PAW double counting   =     10789.36738224   -10814.37266738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1657.55153803
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.48973898 eV

  energy without entropy =     -240.48973898  energy(sigma->0) =     -240.48973898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      2.0921: real time      2.1050
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     59.3273: real time     59.8021
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3337: real time      4.3639
    MIXING:  cpu time      0.2911: real time      0.2930
    --------------------------------------------
      LOOP:  cpu time     66.0534: real time     66.5732

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.1132650E+00  (-0.1661618E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5575853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.220648      0.000000      0.577611 electrons x Angstroem
 Tr[quadrupol]     -1251.772539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128340 eV
 added-field ion interaction        -13.885594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14172E+00    rms(broyden)= 0.14172E+00
  rms(prec ) = 0.17215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8903
 11.5032 11.5032  4.3190  4.0469  2.9979  2.9245  2.9245  2.1229  2.1229  2.3624
  2.2428  2.2428  2.1129  2.1129  1.9987  1.5685  1.5685  1.7092  0.0108  0.1130
  0.1130  0.0861  0.8889  0.8889  1.5444  1.4015  1.4015  0.1886  0.5101  0.5101
  1.3864  0.4372  0.7933  0.7933  1.0844  1.0844  1.1011  0.9377  0.9377  0.6578
  0.6578  0.6407  0.7300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.43059851
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81031.85701036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05907352
  PAW double counting   =     10790.20877190   -10815.21208382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1655.07023455
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.37647401 eV

  energy without entropy =     -240.37647401  energy(sigma->0) =     -240.37647401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      2.0063: real time      2.0169
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     56.1437: real time     56.5642
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3318: real time      4.3609
    MIXING:  cpu time      0.3053: real time      0.3068
    --------------------------------------------
      LOOP:  cpu time     62.7937: real time     63.2553

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.4000548E-01  (-0.2177534E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5575840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.195789      0.000000      0.565848 electrons x Angstroem
 Tr[quadrupol]     -1253.489418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123166 eV
 added-field ion interaction        -13.602809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14066E+00    rms(broyden)= 0.14066E+00
  rms(prec ) = 0.17084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8649
 11.5607 11.5607  4.2241  4.1781  3.0110  2.9066  2.9066  2.1930  2.1930  2.3556
  2.2356  2.2356  2.1084  2.1084  1.8924  1.8924  1.5248  1.5248  1.4951  1.4188
  1.4188  0.9316  0.9316  0.2550  0.2550  0.0178  0.0451  0.2152  0.2152  0.5107
  0.5107  1.3231  0.7873  0.7873  1.0907  1.0907  1.1092  0.4575  0.9303  0.9303
  0.6594  0.6594  0.7195  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.71855721
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81033.05729465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06217502
  PAW double counting   =     10790.45753225   -10815.46016926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1654.12167991
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.33646853 eV

  energy without entropy =     -240.33646853  energy(sigma->0) =     -240.33646853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      2.0054: real time      2.0183
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     54.3022: real time     54.7473
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3344: real time      4.3625
    MIXING:  cpu time      0.2795: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     60.9279: real time     61.4155

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1759677E-01  (-0.8517291E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5575122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.185064      0.000000      0.560773 electrons x Angstroem
 Tr[quadrupol]     -1254.196920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120967 eV
 added-field ion interaction        -13.480805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13970E+00    rms(broyden)= 0.13970E+00
  rms(prec ) = 0.16985E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6992
  9.5483  9.5483  3.3888  2.2350  2.2350  2.9373  2.7121  2.7121  2.2552  2.2552
  2.0516  2.0516  0.3043  0.3043  1.9037  1.5715  1.5715  1.6469  1.4292  1.4292
  0.0027  0.1068  0.1068  0.1469  0.1469  1.3569  1.3122  1.3122  0.7884  0.7884
  1.1496  1.1496  0.7052  0.7052  0.5030  0.5030  0.8327  0.8327  0.7131  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.84276092
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81033.54868376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06359495
  PAW double counting   =     10790.59562384   -10815.59793385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1653.73864466
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.31887176 eV

  energy without entropy =     -240.31887176  energy(sigma->0) =     -240.31887176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      2.0062: real time      2.0196
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     59.7933: real time     60.3232
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3319: real time      4.3635
    MIXING:  cpu time      0.2747: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time     66.4127: real time     66.9894

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.5249839E-01  (-0.2547158E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5569324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.140105      0.000000      0.539498 electrons x Angstroem
 Tr[quadrupol]     -1256.703175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111962 eV
 added-field ion interaction        -12.969368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13892E+00    rms(broyden)= 0.13892E+00
  rms(prec ) = 0.16906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7549
 10.6666 10.0610  3.3937  3.3937  2.1113  2.1113  2.5459  2.5459  2.7158  2.1892
  2.1892  2.2489  2.1532  1.9237  0.3068  0.3068  1.6838  1.4846  1.4846  1.2500
  1.2500  1.3062  1.3062  1.4194  1.3312  0.0017  0.1073  0.1073  0.1393  0.1393
  0.7480  0.7480  1.0363  1.0363  0.7171  0.7171  0.4547  0.4896  0.7462  0.6915
  0.6915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.36320255
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81034.22825949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06478892
  PAW double counting   =     10790.36224794   -10815.36308330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1653.52968081
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.26637337 eV

  energy without entropy =     -240.26637337  energy(sigma->0) =     -240.26637337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      2.0018: real time      2.0139
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     46.5290: real time     46.8865
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3305: real time      4.3635
    MIXING:  cpu time      0.2800: real time      0.2816
    --------------------------------------------
      LOOP:  cpu time     53.1483: real time     53.5525

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1233918E-01  (-0.2796850E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5571294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.160210      0.000000      0.549012 electrons x Angstroem
 Tr[quadrupol]     -1255.624089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115946 eV
 added-field ion interaction        -13.198075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13821E+00    rms(broyden)= 0.13821E+00
  rms(prec ) = 0.16833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7673
 10.5972 10.5972  3.8025  3.1272  3.1272  2.1984  2.1984  2.7185  2.7185  2.1773
  2.1773  2.1651  2.1651  2.0527  0.2939  0.2939  1.6792  1.3625  1.3625  0.0042
  0.1019  0.1019  0.1636  0.1636  1.4803  1.4803  1.2176  1.2176  1.3527  1.2764
  1.2764  0.7721  0.7721  0.6844  0.6844  0.5008  0.5008  0.5650  0.8444  0.8444
  0.7211  0.6879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.13051176
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81034.58158955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06660306
  PAW double counting   =     10790.63261325   -10815.63397685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.95728502
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.27871256 eV

  energy without entropy =     -240.27871256  energy(sigma->0) =     -240.27871256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      2.0003: real time      2.0127
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     54.8710: real time     55.2809
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3323: real time      4.3596
    MIXING:  cpu time      0.2939: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     61.5039: real time     61.9555

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.3272855E-01  (-0.1497012E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5569012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.140204      0.000000      0.539545 electrons x Angstroem
 Tr[quadrupol]     -1256.140714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111982 eV
 added-field ion interaction        -12.970502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13791E+00    rms(broyden)= 0.13791E+00
  rms(prec ) = 0.16790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8184
 12.6240  9.7117  5.1078  3.1119  3.1119  2.3345  2.3345  2.7086  2.7086  2.2403
  2.2403  2.0930  2.0784  2.0187  1.8511  0.2974  0.2974  1.4235  1.4235  1.5756
  1.5756  0.0022  0.0791  0.0791  0.1775  0.1775  1.2591  1.2591  0.7674  0.7674
  1.3290  1.2735  0.6892  0.6892  0.4946  0.4946  0.9139  0.9139  0.7980  0.7980
  0.6591  0.6732  1.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.36204887
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81035.15824162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06824954
  PAW double counting   =     10790.99023480   -10815.99112331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.58156309
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.24598401 eV

  energy without entropy =     -240.24598401  energy(sigma->0) =     -240.24598401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      2.0016: real time      2.0141
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.8498: real time     50.2183
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3437: real time      4.3773
    MIXING:  cpu time      0.3000: real time      0.3022
    --------------------------------------------
      LOOP:  cpu time     56.5024: real time     56.9191

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1022768E-02  (-0.2112631E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5569563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.139284      0.000000      0.539110 electrons x Angstroem
 Tr[quadrupol]     -1256.081711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111801 eV
 added-field ion interaction        -12.960036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13755E+00    rms(broyden)= 0.13755E+00
  rms(prec ) = 0.16752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7668
 12.5433  9.4619  5.0425  3.1134  3.1134  2.0622  2.0622  2.6995  2.6995  2.2504
  2.2504  2.1244  2.1244  2.0171  2.0171  0.3957  0.3957  1.3878  1.3878  1.5678
  1.5678  1.2679  1.2679  1.3389  1.3389  0.0238  0.0238  0.1347  0.1347  0.1365
  0.1365  0.7937  0.7937  0.9875  0.9875  0.6579  0.6579  0.5344  0.5344  0.7186
  0.7186  0.5587  0.8069  0.8992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.37269557
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81035.12016557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06818210
  PAW double counting   =     10790.99540632   -10815.99627820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.62921226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.24496124 eV

  energy without entropy =     -240.24496124  energy(sigma->0) =     -240.24496124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      2.0004: real time      2.0124
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     62.6165: real time     63.1081
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3365: real time      4.3630
    MIXING:  cpu time      0.2842: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     69.2442: real time     69.7758

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1567054E-01  (-0.3030168E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5567978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.128742      0.000000      0.534121 electrons x Angstroem
 Tr[quadrupol]     -1256.413001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109742 eV
 added-field ion interaction        -12.840112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13732E+00    rms(broyden)= 0.13732E+00
  rms(prec ) = 0.16725E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6860
 10.8167  8.6134  4.1623  2.8207  0.9962  0.9962  2.0089  2.0089  2.4701  2.2135
  2.2135  2.0795  2.0795  2.1692  1.9717  1.9717  1.8684  0.0278  0.0278  0.1437
  0.1437  1.4704  0.1126  0.1556  0.8539  0.8539  1.1029  1.1029  1.1822  1.1822
  0.4786  0.4786  1.1453  0.8440  0.8440  0.7091  0.7091  0.8644  0.8644  0.6842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.49467898
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81035.31004427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06910361
  PAW double counting   =     10791.09428397   -10816.09478383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.54693997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.22929071 eV

  energy without entropy =     -240.22929071  energy(sigma->0) =     -240.22929071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      2.0038: real time      2.0140
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     61.5089: real time     61.9616
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3358: real time      4.3630
    MIXING:  cpu time      0.2703: real time      0.2717
    --------------------------------------------
      LOOP:  cpu time     68.1252: real time     68.6167

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.1030183E+00  (-0.1052092E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5559128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.047128      0.000000      0.495501 electrons x Angstroem
 Tr[quadrupol]     -1258.504606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094446 eV
 added-field ion interaction        -11.911700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13611E+00    rms(broyden)= 0.13611E+00
  rms(prec ) = 0.16585E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6956
 11.0251  8.5642  4.2962  1.6591  2.8629  2.1654  2.1654  0.5894  2.4738  2.2179
  2.2179  2.0097  2.0097  2.1998  1.9829  1.9829  1.6099  1.6099  0.0950  0.0052
  0.1183  0.1183  1.4771  1.1666  1.1666  1.3676  0.1327  0.1565  0.7759  0.7759
  0.5634  0.5634  1.1299  0.9689  0.9689  0.8841  0.8841  0.7181  0.7181  0.4807
  0.6410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.43838660
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81036.48399528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07611567
  PAW double counting   =     10791.09181824   -10816.08959580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.22341261
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.12627239 eV

  energy without entropy =     -240.12627239  energy(sigma->0) =     -240.12627239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      2.0082: real time      2.0196
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     50.6679: real time     51.0673
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3410: real time      4.3683
    MIXING:  cpu time      0.2845: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     57.3098: real time     57.7495

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2354243E-01  (-0.1938507E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5559872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.029057      0.000000      0.486950 electrons x Angstroem
 Tr[quadrupol]     -1258.857591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091214 eV
 added-field ion interaction        -11.706131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13547E+00    rms(broyden)= 0.13547E+00
  rms(prec ) = 0.16500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6680
 10.9021  8.6633  4.3279  1.9358  2.9424  0.7242  2.1927  2.1927  2.4746  2.2169
  2.2169  1.9516  1.9516  2.1556  2.0845  2.0845  1.6742  1.5884  0.0775  0.0775
  0.1034  0.1034  0.0429  1.4694  0.1283  0.1600  1.1347  1.1347  1.3223  0.7510
  0.7510  0.5559  0.5559  0.4693  1.1378  0.9701  0.9701  0.8917  0.8917  0.7228
  0.7228  0.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.64718732
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81036.66728348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07771528
  PAW double counting   =     10791.20674614   -10816.20398662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.22751940
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.10272996 eV

  energy without entropy =     -240.10272996  energy(sigma->0) =     -240.10272996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      2.0069: real time      2.0191
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     62.9505: real time     63.4349
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3329: real time      4.3636
    MIXING:  cpu time      0.2898: real time      0.2913
    --------------------------------------------
      LOOP:  cpu time     69.5867: real time     70.1155

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.7211897E-01  (-0.6176025E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5551951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.974627      0.000000      0.461194 electrons x Angstroem
 Tr[quadrupol]     -1259.695603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081820 eV
 added-field ion interaction        -11.086965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13439E+00    rms(broyden)= 0.13439E+00
  rms(prec ) = 0.16378E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6717
 10.6564  8.6995  3.5203  4.3235  2.9679  2.3530  2.3530  2.4182  2.2053  2.2053
  2.2487  2.0985  2.0985  1.9026  1.9026  0.3840  1.6239  1.6239  0.0565  0.0137
  0.2314  0.2314  0.1044  0.1044  1.4758  1.1409  1.1409  1.3061  0.1470  0.2358
  0.7535  0.7535  0.5416  0.5416  1.0907  1.0004  1.0004  0.8491  0.8491  0.7287
  0.7287  0.6368  0.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.27574752
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81036.89533311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07965991
  PAW double counting   =     10791.69648017   -10816.69207330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.55950299
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.03061098 eV

  energy without entropy =     -240.03061098  energy(sigma->0) =     -240.03061098


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      2.0061: real time      2.0165
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.1716: real time     49.5695
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3212: real time      4.3611
    MIXING:  cpu time      0.3070: real time      0.3084
    --------------------------------------------
      LOOP:  cpu time     55.8124: real time     56.2622

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1640208E-01  (-0.1589591E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5553755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.962030      0.000000      0.455233 electrons x Angstroem
 Tr[quadrupol]     -1259.927616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079719 eV
 added-field ion interaction        -10.943661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13378E+00    rms(broyden)= 0.13378E+00
  rms(prec ) = 0.16300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
 10.9440  8.4254  2.8329  4.3241  2.9707  1.0144  2.3080  2.3080  2.4541  2.4060
  2.2284  2.2284  1.9764  1.9764  2.0963  1.9055  1.7078  1.5681  0.1744  0.1744
  1.3143  1.3033  1.1233  1.1233  0.0014  0.0830  0.0830  0.0885  0.2932  0.2932
  0.2040  0.7597  0.7597  0.5415  0.5415  1.1337  1.0053  1.0053  0.8494  0.8494
  0.7184  0.7184  0.6464  0.6464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.42115323
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81037.03169206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08034537
  PAW double counting   =     10791.79987567   -10816.79513487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.55316704
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.01420891 eV

  energy without entropy =     -240.01420891  energy(sigma->0) =     -240.01420891


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      2.0081: real time      2.0182
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.6972: real time     51.0742
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3321: real time      4.3598
    MIXING:  cpu time      0.2817: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     57.3254: real time     57.7418

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4923899E-01  (-0.5835811E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5556829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.998275      0.000000      0.472384 electrons x Angstroem
 Tr[quadrupol]     -1259.089404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.085839 eV
 added-field ion interaction        -11.355969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13367E+00    rms(broyden)= 0.13367E+00
  rms(prec ) = 0.16313E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4072
  7.7215  4.4195  2.6529  2.6136  2.6136  2.3564  2.3564  1.9405  1.9405  2.2704
  2.0781  1.8793  1.8793  0.2474  1.5041  1.5041  1.5762  1.5762  0.2693  0.2693
  0.8448  0.8448  0.0505  0.0503  0.0503  0.1306  0.3231  0.3231  0.2904  0.5653
  0.5653  0.9325  0.9325  1.1715  1.1715  0.9796  0.9796  0.9432  0.8166  0.6540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.00272539
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81036.56992896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07821920
  PAW double counting   =     10791.44866212   -10816.44495350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.64258295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.06344789 eV

  energy without entropy =     -240.06344789  energy(sigma->0) =     -240.06344789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.9398: real time      1.9518
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     60.5721: real time     61.0225
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4874: real time      4.5144
    MIXING:  cpu time      0.2776: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time     67.2840: real time     67.7748

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.5860980E+02  (-0.1716246E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7700214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.429687      0.000000     -1.622930 electrons x Angstroem
 Tr[quadrupol]     -1542.111541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.013192 eV
 added-field ion interaction         39.014728 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37530E+01    rms(broyden)= 0.37530E+01
  rms(prec ) = 0.48238E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3588
  7.7044  4.4188  2.9267  2.9267  2.5688  2.2545  2.2545  2.2321  2.0776  1.9231
  1.9231  1.6151  1.6151  1.3186  1.3186  0.2918  1.6230  1.5528  0.2721  0.2721
  0.9181  0.9181  0.0234  0.0007  0.0668  0.0668  0.1388  0.4107  0.4107  0.2719
  0.4665  0.4665  1.2668  0.8280  0.8280  0.9622  0.9622  1.0701  1.0701  0.8178
  0.6557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.44606918
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81239.61942182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.74531192
  PAW double counting   =     10849.04867775   -10873.91568331
  entropy T*S    EENTRO =        -0.00453319
  eigenvalues    EBANDS =     -1558.43807532
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.67324398 eV

  energy without entropy =     -298.66871080  energy(sigma->0) =     -298.67097739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.9535: real time      1.9636
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     53.1403: real time     53.5487
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5035: real time      4.5323
    MIXING:  cpu time      0.2836: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time     59.8876: real time     60.3362

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3201380E+01  (-0.2060674E+02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6859905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.927572      0.000000     -1.385328 electrons x Angstroem
 Tr[quadrupol]     -1506.850605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.738240 eV
 added-field ion interaction         33.302866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37314E+01    rms(broyden)= 0.37314E+01
  rms(prec ) = 0.49425E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3308
  7.9716  4.4188  2.9096  2.9096  2.5618  2.2377  2.2377  2.2360  2.0779  1.9057
  1.9057  1.6476  1.6476  1.6894  1.2539  1.2539  1.5039  0.2957  0.8690  0.8690
  1.2635  1.1228  1.1228  0.9667  0.9667  0.8233  0.8233  0.8188  0.4358  0.4358
  0.2519  0.2519  0.6560  0.4866  0.4866  0.2708  0.1443  0.0708  0.0708  0.0215
  0.0007  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.00915830
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81211.51610337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.65975672
  PAW double counting   =     10843.01090933   -10867.88901689
  entropy T*S    EENTRO =        -0.00384960
  eigenvalues    EBANDS =     -1577.80712942
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -295.47186413 eV

  energy without entropy =     -295.46801453  energy(sigma->0) =     -295.46993933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.9442: real time      1.9568
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     58.8279: real time     59.2719
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4970: real time      4.5258
    MIXING:  cpu time      0.2956: real time      0.2975
    --------------------------------------------
      LOOP:  cpu time     65.5715: real time     66.0588

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1727631E+02  (-0.1022793E+02)
 number of electron     120.0000000 magnetization 
 augmentation part        2.3157615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.919442      0.000000     -1.381482 electrons x Angstroem
 Tr[quadrupol]     -1515.108058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.734146 eV
 added-field ion interaction         33.210392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40088E+01    rms(broyden)= 0.40088E+01
  rms(prec ) = 0.57807E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3036
  7.9685  4.4161  2.9127  2.9127  2.6385  2.2452  2.2452  2.2280  2.0792  1.9068
  1.9068  1.6277  1.6277  1.3373  1.3373  1.6908  1.4989  1.2823  0.2943  0.8450
  0.8450  1.0868  1.0868  0.9922  0.9922  0.8179  0.8179  0.8016  0.4407  0.4407
  0.2524  0.2524  0.6550  0.4928  0.4928  0.2727  0.1444  0.0718  0.0718  0.0211
  0.0003  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.92077854
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81220.22891528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.66639044
  PAW double counting   =     10842.42635175   -10867.30617864
  entropy T*S    EENTRO =        -0.00932112
  eigenvalues    EBANDS =     -1586.28169055
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -312.74817407 eV

  energy without entropy =     -312.73885295  energy(sigma->0) =     -312.74351351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.9466: real time      1.9596
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     61.1541: real time     61.6359
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3972: real time      4.4227
    MIXING:  cpu time      0.3004: real time      0.3021
    --------------------------------------------
      LOOP:  cpu time     67.8057: real time     68.3277

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.1734157E+02  (-0.1230859E+02)
 number of electron     120.0000000 magnetization 
 augmentation part        2.0644706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.899317      0.000000     -1.371958 electrons x Angstroem
 Tr[quadrupol]     -1515.768610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.724059 eV
 added-field ion interaction         32.981456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40597E+01    rms(broyden)= 0.40597E+01
  rms(prec ) = 0.63357E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  8.0977  4.4351  2.9241  2.9241  2.7267  2.1742  2.1742  2.2263  2.0775  1.9366
  1.9366  1.6645  1.6645  1.3187  1.3187  1.6798  1.4960  0.2956  1.2816  0.8134
  0.8134  0.4733  0.4733  1.0839  1.0839  0.9995  0.9995  0.8204  0.8204  0.7999
  0.2438  0.2438  0.6549  0.4948  0.4948  0.2748  0.1453  0.0674  0.0674  0.0250
  0.0020  0.0020  0.0004  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.70192989
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81222.02190980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.66413044
  PAW double counting   =     10842.08870380   -10866.97005739
  entropy T*S    EENTRO =        -0.00703137
  eigenvalues    EBANDS =     -1601.60991654
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -330.08974017 eV

  energy without entropy =     -330.08270880  energy(sigma->0) =     -330.08622449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.9450: real time      1.9551
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     59.1246: real time     59.5796
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3984: real time      4.4239
    MIXING:  cpu time      0.2807: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     65.7553: real time     66.2504

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.1246373E+02  (-0.8125711E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7397159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.900674      0.000000     -1.372600 electrons x Angstroem
 Tr[quadrupol]     -1518.278031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.724737 eV
 added-field ion interaction         32.996886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46535E+01    rms(broyden)= 0.46535E+01
  rms(prec ) = 0.76225E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1643
  4.2616  3.3765  2.8039  2.8039  2.4962  2.4962  2.2395  2.2395  2.1778  1.7796
  1.7796  1.5052  1.5052  1.6762  1.5630  1.2801  1.2801  1.0175  1.0175  1.0260
  0.8514  0.8514  0.3155  0.3155  0.5764  0.5764  0.6092  0.6092  0.5805  0.2026
  0.3176  0.1790  0.1094  0.1094  0.0252  0.0095  0.0023  0.0023  0.0019  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.71668195
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81223.95395036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.66423803
  PAW double counting   =     10842.00222943   -10866.88391917
  entropy T*S    EENTRO =        -0.00294499
  eigenvalues    EBANDS =     -1612.16021300
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -342.55346730 eV

  energy without entropy =     -342.55052232  energy(sigma->0) =     -342.55199481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.9477: real time      1.9589
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     60.2839: real time     60.7477
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3921: real time      4.4184
    MIXING:  cpu time      0.2707: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time     66.9014: real time     67.4040

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.2375107E+01  (-0.3906125E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7213587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.901720      0.000000     -1.373095 electrons x Angstroem
 Tr[quadrupol]     -1509.474384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.725259 eV
 added-field ion interaction         33.008784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46794E+01    rms(broyden)= 0.46794E+01
  rms(prec ) = 0.77595E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1350
  4.2598  3.3319  2.8194  2.8194  2.5133  2.5133  2.2279  2.2279  2.1775  1.5095
  1.5095  1.7605  1.7605  1.6918  1.5314  1.2856  1.2856  1.0198  1.0198  1.0271
  0.8517  0.8517  0.5755  0.5755  0.6096  0.6096  0.5809  0.3157  0.3157  0.2027
  0.3173  0.1792  0.1096  0.1096  0.0253  0.0088  0.0020  0.0020  0.0010  0.0010
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.72805708
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81211.89645338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.64058003
  PAW double counting   =     10840.94307103   -10865.82194947
  entropy T*S    EENTRO =        -0.00614661
  eigenvalues    EBANDS =     -1626.58014347
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -344.92857397 eV

  energy without entropy =     -344.92242736  energy(sigma->0) =     -344.92550067


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.9470: real time      1.9570
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     59.9456: real time     60.3861
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4172: real time      4.4459
    MIXING:  cpu time      0.2849: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     66.6013: real time     67.0820

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.1674813E+01  (-0.1104894E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.5663514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.901892      0.000000     -1.373177 electrons x Angstroem
 Tr[quadrupol]     -1510.030705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.725346 eV
 added-field ion interaction         33.010751 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48192E+01    rms(broyden)= 0.48192E+01
  rms(prec ) = 0.82463E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1076
  4.2635  3.2176  2.8210  2.8210  2.5410  2.5410  2.2219  2.2219  2.1765  1.8183
  1.8183  1.4968  1.4968  1.5940  1.5940  1.2836  1.2836  1.0123  1.0123  1.0178
  0.8602  0.8602  0.5909  0.5909  0.6071  0.6071  0.5801  0.3071  0.3071  0.1944
  0.3159  0.1792  0.1084  0.1084  0.0253  0.0172  0.0024  0.0024  0.0025  0.0002
  0.0004  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.72993778
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81211.98424150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63997709
  PAW double counting   =     10840.83043747   -10865.70931670
  entropy T*S    EENTRO =        -0.01221368
  eigenvalues    EBANDS =     -1628.16237838
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -346.60338712 eV

  energy without entropy =     -346.59117345  energy(sigma->0) =     -346.59728028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.9499: real time      1.9611
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     62.6857: real time     63.1574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4150: real time      4.4459
    MIXING:  cpu time      0.2892: real time      0.2914
    --------------------------------------------
      LOOP:  cpu time     69.3475: real time     69.8635

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.3887850E+00  (-0.2973811E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        1.5702597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.898529      0.000000     -1.371585 electrons x Angstroem
 Tr[quadrupol]     -1509.617681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.723665 eV
 added-field ion interaction         32.972486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48162E+01    rms(broyden)= 0.48162E+01
  rms(prec ) = 0.82389E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0800
  4.2130  3.2231  2.8171  2.8171  2.5157  2.5157  2.2281  2.2281  2.1830  1.8046
  1.8046  1.4880  1.4880  1.6110  1.6110  1.2798  1.2798  1.0156  1.0156  1.0112
  0.8603  0.8603  0.5917  0.5917  0.6047  0.6047  0.5817  0.3075  0.3075  0.1919
  0.3155  0.1781  0.1082  0.1082  0.0313  0.0278  0.0080  0.0027  0.0027  0.0022
  0.0022  0.0009  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.69335313
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81211.52604212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63873695
  PAW double counting   =     10840.73982733   -10865.61865719
  entropy T*S    EENTRO =        -0.01205739
  eigenvalues    EBANDS =     -1628.19417364
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -346.21460213 eV

  energy without entropy =     -346.20254474  energy(sigma->0) =     -346.20857344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.9428: real time      1.9565
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     56.3782: real time     56.7977
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3797: real time      4.4112
    MIXING:  cpu time      0.3071: real time      0.3093
    --------------------------------------------
      LOOP:  cpu time     63.0139: real time     63.4810

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.6715499E+01  (-0.1570374E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7385638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.851822      0.000000     -1.349484 electrons x Angstroem
 Tr[quadrupol]     -1507.155963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.700531 eV
 added-field ion interaction         32.441165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46800E+01    rms(broyden)= 0.46800E+01
  rms(prec ) = 0.77469E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0545
  4.1812  3.1300  2.8241  2.8241  2.5340  2.5340  2.2258  2.2258  2.1882  1.8057
  1.8057  1.4640  1.4640  1.6217  1.6217  1.2799  1.2799  1.0404  1.0404  1.0241
  0.8488  0.8488  0.5965  0.5965  0.6023  0.6023  0.5847  0.3049  0.3049  0.1944
  0.3150  0.1775  0.1108  0.1108  0.0314  0.0288  0.0093  0.0045  0.0045  0.0032
  0.0032  0.0009  0.0004  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.18516683
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81208.40987486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63282647
  PAW double counting   =     10840.20100589   -10865.08112666
  entropy T*S    EENTRO =        -0.00420736
  eigenvalues    EBANDS =     -1624.08730418
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -339.49910307 eV

  energy without entropy =     -339.49489572  energy(sigma->0) =     -339.49699939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.9490: real time      1.9608
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     54.4466: real time     54.8772
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4039: real time      4.4310
    MIXING:  cpu time      0.2829: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     61.0883: real time     61.5592

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1999822E+01  (-0.4738142E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7047385 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.862981      0.000000     -1.354764 electrons x Angstroem
 Tr[quadrupol]     -1505.484054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.706024 eV
 added-field ion interaction         32.568109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47032E+01    rms(broyden)= 0.47032E+01
  rms(prec ) = 0.78514E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8947
  3.5630  2.9168  2.6397  2.6397  2.3391  2.0341  1.9211  1.9211  1.7776  1.5217
  1.5217  1.5191  0.5671  0.5671  0.3631  0.9845  0.9845  0.9895  0.7750  0.7750
  0.7870  0.6770  0.6346  0.2194  0.2194  0.2827  0.2827  0.1274  0.1274  0.0398
  0.0209  0.0209  0.0084  0.0084  0.0048  0.0036  0.0012  0.0013  0.0013  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.30661774
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81208.49593523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63647173
  PAW double counting   =     10840.65739804   -10865.53745581
  entropy T*S    EENTRO =        -0.00886442
  eigenvalues    EBANDS =     -1626.12156800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -341.49892516 eV

  energy without entropy =     -341.49006074  energy(sigma->0) =     -341.49449295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.9488: real time      1.9592
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     60.2513: real time     60.6933
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3602: real time      4.3872
    MIXING:  cpu time      0.2756: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     66.8425: real time     67.3232

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.1940598E+01  (-0.8233051E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7269719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.815124      0.000000     -1.332118 electrons x Angstroem
 Tr[quadrupol]     -1511.460656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.682618 eV
 added-field ion interaction         32.023702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46894E+01    rms(broyden)= 0.46894E+01
  rms(prec ) = 0.77853E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8730
  3.5527  2.8958  2.6465  2.6465  2.3236  2.0146  1.9116  1.9116  1.7977  1.5224
  1.5224  1.5171  0.9858  0.9858  0.9927  0.5208  0.5208  0.7764  0.7764  0.7949
  0.3865  0.6759  0.6205  0.3127  0.3127  0.2186  0.2186  0.1341  0.1341  0.0632
  0.0321  0.0298  0.0128  0.0067  0.0067  0.0042  0.0020  0.0020  0.0020  0.0010
  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.78561731
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81215.98730430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63577458
  PAW double counting   =     10841.55912676   -10866.44101311
  entropy T*S    EENTRO =        -0.00633136
  eigenvalues    EBANDS =     -1616.16860773
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -339.55832705 eV

  energy without entropy =     -339.55199569  energy(sigma->0) =     -339.55516137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.9452: real time      1.9565
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     52.5419: real time     52.9295
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3085: real time      4.3350
    MIXING:  cpu time      0.2799: real time      0.2812
    --------------------------------------------
      LOOP:  cpu time     59.0820: real time     59.5088

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4863384E+01  (-0.3926950E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7499113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.778080      0.000000     -1.314589 electrons x Angstroem
 Tr[quadrupol]     -1509.471922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.664771 eV
 added-field ion interaction         31.602310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46761E+01    rms(broyden)= 0.46761E+01
  rms(prec ) = 0.77185E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  3.5379  2.8944  2.6525  2.6525  2.3152  2.0077  1.9108  1.9108  1.8055  1.5198
  1.5198  1.5185  0.5432  0.5432  0.9891  0.9891  0.9857  0.7784  0.7784  0.8026
  0.6758  0.6123  0.3400  0.3764  0.3764  0.2307  0.2307  0.1540  0.1170  0.1170
  0.0471  0.0241  0.0200  0.0200  0.0085  0.0085  0.0042  0.0019  0.0006  0.0005
  0.0024  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.38207220
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81214.37811786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63327617
  PAW double counting   =     10841.33903177   -10866.22131367
  entropy T*S    EENTRO =        -0.00154238
  eigenvalues    EBANDS =     -1612.51276000
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -334.69494297 eV

  energy without entropy =     -334.69340059  energy(sigma->0) =     -334.69417178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.9393: real time      1.9494
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     50.0806: real time     50.4666
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.2991: real time      4.3264
    MIXING:  cpu time      0.2936: real time      0.2955
    --------------------------------------------
      LOOP:  cpu time     56.6204: real time     57.0459

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6682928E+01  (-0.6265057E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7504388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.723349      0.000000     -1.288690 electrons x Angstroem
 Tr[quadrupol]     -1508.463349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.638836 eV
 added-field ion interaction         30.979713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46731E+01    rms(broyden)= 0.46731E+01
  rms(prec ) = 0.77075E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8425
  3.5273  2.8796  2.6476  2.6476  2.3164  1.9981  1.9121  1.9121  1.8215  1.5314
  1.5314  1.4907  0.6054  0.6054  0.9946  0.9946  0.9652  0.7787  0.7787  0.8272
  0.6775  0.3094  0.5806  0.4236  0.4236  0.2262  0.2262  0.1479  0.1214  0.1214
  0.0639  0.0439  0.0238  0.0238  0.0154  0.0154  0.0044  0.0019  0.0038  0.0024
  0.0024  0.0010  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.78541016
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81213.59396431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63550776
  PAW double counting   =     10841.31142466   -10866.19390042
  entropy T*S    EENTRO =        -0.00169358
  eigenvalues    EBANDS =     -1606.01921013
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -328.01201505 eV

  energy without entropy =     -328.01032147  energy(sigma->0) =     -328.01116826


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.9411: real time      1.9514
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     52.8098: real time     53.2010
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3284: real time      4.3540
    MIXING:  cpu time      0.2989: real time      0.3003
    --------------------------------------------
      LOOP:  cpu time     59.3843: real time     59.8129

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2152358E+01  (-0.2071717E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7501248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.702526      0.000000     -1.278837 electrons x Angstroem
 Tr[quadrupol]     -1507.956258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.629104 eV
 added-field ion interaction         30.742835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46718E+01    rms(broyden)= 0.46718E+01
  rms(prec ) = 0.77034E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  3.5126  2.8727  2.6426  2.6426  2.3230  1.9959  1.9147  1.9147  1.8254  1.5452
  1.5452  1.4562  0.6146  0.6146  0.9988  0.9988  0.7801  0.7801  0.9217  0.8542
  0.6774  0.3097  0.5533  0.4169  0.4169  0.2051  0.2051  0.1240  0.1240  0.1220
  0.0628  0.0558  0.0558  0.0409  0.0409  0.0102  0.0102  0.0080  0.0080  0.0020
  0.0029  0.0003  0.0005  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.55826362
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81213.53749150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63591338
  PAW double counting   =     10841.19983625   -10866.08312352
  entropy T*S    EENTRO =        -0.00155221
  eigenvalues    EBANDS =     -1603.69591414
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -325.85965732 eV

  energy without entropy =     -325.85810511  energy(sigma->0) =     -325.85888121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.9391: real time      1.9519
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     51.9583: real time     52.3620
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3189: real time      4.3510
    MIXING:  cpu time      0.2836: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     58.5060: real time     58.9564

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.5197465E+00  (-0.1214550E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        1.7501919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.703681      0.000000     -1.279383 electrons x Angstroem
 Tr[quadrupol]     -1508.533346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.629641 eV
 added-field ion interaction         30.755974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46720E+01    rms(broyden)= 0.46720E+01
  rms(prec ) = 0.77046E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  3.3946  2.8569  2.1519  2.1519  2.0757  1.6630  1.6630  1.3566  1.1568  1.1568
  0.9881  0.9881  0.7366  0.7366  0.8992  0.7551  0.6007  0.4502  0.2324  0.1936
  0.1936  0.1665  0.1665  0.1684  0.1684  0.1285  0.1285  0.0440  0.0440  0.0446
  0.0446  0.0125  0.0125  0.0117  0.0046  0.0046  0.0008  0.0008  0.0008  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.57086509
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81213.58715973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.63695341
  PAW double counting   =     10841.21131834   -10866.09410168
  entropy T*S    EENTRO =        -0.00151303
  eigenvalues    EBANDS =     -1604.18017701
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -326.37940381 eV

  energy without entropy =     -326.37789078  energy(sigma->0) =     -326.37864729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.9390: real time      1.9487
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     54.2539: real time     54.7071
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4454: real time      4.4771
    MIXING:  cpu time      0.2704: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time     60.9158: real time     61.4125

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2119680E+02  (-0.4616543E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        1.5310690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.848510      0.000000     -1.347916 electrons x Angstroem
 Tr[quadrupol]     -1524.784589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.698905 eV
 added-field ion interaction         32.403491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48596E+01    rms(broyden)= 0.48596E+01
  rms(prec ) = 0.83499E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  3.4087  2.8865  2.1521  2.1521  2.0754  1.6608  1.6608  1.3605  1.1590  1.1590
  0.9870  0.9870  0.7646  0.7646  0.8853  0.7495  0.6000  0.4510  0.2315  0.2315
  0.1781  0.1781  0.2271  0.1968  0.1968  0.1446  0.1446  0.0532  0.0532  0.0478
  0.0287  0.0287  0.0163  0.0163  0.0050  0.0057  0.0009  0.0017  0.0017  0.0007
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.14911873
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81229.83882425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.67266786
  PAW double counting   =     10841.56355068   -10866.44380888
  entropy T*S    EENTRO =        -0.00939965
  eigenvalues    EBANDS =     -1610.73392091
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.57620561 eV

  energy without entropy =     -347.56680596  energy(sigma->0) =     -347.57150578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.9311: real time      1.9442
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.9062: real time     49.2893
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4411: real time      4.4683
    MIXING:  cpu time      0.2846: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     55.5695: real time     55.9943

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2452164E+01  (-0.1480760E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        1.4771610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.878190      0.000000     -1.361961 electrons x Angstroem
 Tr[quadrupol]     -1525.125637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.713545 eV
 added-field ion interaction         32.741117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49317E+01    rms(broyden)= 0.49317E+01
  rms(prec ) = 0.85293E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  3.3928  2.8924  2.1518  2.1518  2.0761  1.6567  1.6567  1.3556  1.1564  1.1564
  0.9893  0.9893  0.7625  0.7625  0.8860  0.7583  0.6001  0.4507  0.2324  0.2324
  0.2284  0.1980  0.1980  0.1790  0.1790  0.1319  0.1319  0.0458  0.0562  0.0517
  0.0517  0.0333  0.0333  0.0088  0.0075  0.0075  0.0039  0.0039  0.0011  0.0011
  0.0010  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.47210518
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81229.34901553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.67513086
  PAW double counting   =     10841.52780833   -10866.40603448
  entropy T*S    EENTRO =        -0.00682444
  eigenvalues    EBANDS =     -1614.00594992
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -350.02836920 eV

  energy without entropy =     -350.02154476  energy(sigma->0) =     -350.02495698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.9375: real time      1.9487
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.0812: real time     48.4243
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4883: real time      4.5145
    MIXING:  cpu time      0.2908: real time      0.2922
    --------------------------------------------
      LOOP:  cpu time     54.8050: real time     55.1870

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2219262E+01  (-0.2146927E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        1.4551605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.878883      0.000000     -1.362289 electrons x Angstroem
 Tr[quadrupol]     -1529.534495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.713889 eV
 added-field ion interaction         32.749010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49633E+01    rms(broyden)= 0.49633E+01
  rms(prec ) = 0.86003E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  3.3855  2.8944  2.1600  2.1600  2.0765  1.6575  1.6575  1.3530  1.1536  1.1536
  0.9704  0.9704  0.7586  0.7586  0.8968  0.7535  0.5979  0.4703  0.2401  0.2401
  0.2322  0.2091  0.2091  0.1797  0.1797  0.1456  0.1456  0.0831  0.0679  0.0679
  0.0478  0.0478  0.0351  0.0268  0.0268  0.0106  0.0091  0.0025  0.0025  0.0014
  0.0014  0.0011  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.47965350
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81232.94975492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.68284451
  PAW double counting   =     10841.22808580   -10866.10663404
  entropy T*S    EENTRO =        -0.00423482
  eigenvalues    EBANDS =     -1612.64200250
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -352.24763166 eV

  energy without entropy =     -352.24339684  energy(sigma->0) =     -352.24551425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.9303: real time      1.9402
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     56.9944: real time     57.4108
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4869: real time      4.5198
    MIXING:  cpu time      0.3030: real time      0.3053
    --------------------------------------------
      LOOP:  cpu time     63.7213: real time     64.1829

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.2733220E+01  (-0.3549761E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        1.4367938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.894130      0.000000     -1.369504 electrons x Angstroem
 Tr[quadrupol]     -1530.658693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.721470 eV
 added-field ion interaction         32.922444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49911E+01    rms(broyden)= 0.49911E+01
  rms(prec ) = 0.86639E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  3.3833  2.9039  2.1583  2.1583  2.0768  1.6573  1.6573  1.3511  1.1549  1.1549
  0.9692  0.9692  0.7500  0.7500  0.8970  0.7522  0.5976  0.4890  0.2517  0.2517
  0.2322  0.2079  0.2079  0.1821  0.1821  0.1496  0.1496  0.0883  0.0668  0.0668
  0.0373  0.0481  0.0481  0.0463  0.0270  0.0270  0.0113  0.0086  0.0024  0.0024
  0.0016  0.0016  0.0012  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.64550682
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81234.06034930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.68471012
  PAW double counting   =     10841.41200163   -10866.29066930
  entropy T*S    EENTRO =        -0.00344966
  eigenvalues    EBANDS =     -1614.43301322
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.98085211 eV

  energy without entropy =     -354.97740245  energy(sigma->0) =     -354.97912728


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.9329: real time      1.9461
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     49.6215: real time     50.0033
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4678: real time      4.4951
    MIXING:  cpu time      0.2819: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time     56.3106: real time     56.7343

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3905430E+00  (-0.2631419E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        1.4367822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.892161      0.000000     -1.368572 electrons x Angstroem
 Tr[quadrupol]     -1531.109214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.720489 eV
 added-field ion interaction         32.900047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49914E+01    rms(broyden)= 0.49914E+01
  rms(prec ) = 0.86663E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5304
  3.0384  3.0384  2.0283  1.5389  1.5389  1.3430  1.3430  0.9191  0.9191  1.0222
  0.8438  0.8438  0.4828  0.2704  0.2704  0.2029  0.2029  0.2293  0.1630  0.1630
  0.1380  0.1380  0.0865  0.0682  0.0682  0.0639  0.0527  0.0461  0.0461  0.0340
  0.0340  0.0090  0.0090  0.0081  0.0071  0.0026  0.0026  0.0006  0.0007  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.62409071
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81234.55977612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.68751292
  PAW double counting   =     10841.40170257   -10866.28023437
  entropy T*S    EENTRO =        -0.00333255
  eigenvalues    EBANDS =     -1614.30576909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -355.37139513 eV

  energy without entropy =     -355.36806257  energy(sigma->0) =     -355.36972885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.9314: real time      1.9428
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.7383: real time     48.0776
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3894: real time      4.4219
    MIXING:  cpu time      0.2737: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     54.3390: real time     54.7242

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2171663E+01  (-0.7981902E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        1.4313796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.900412      0.000000     -1.372477 electrons x Angstroem
 Tr[quadrupol]     -1533.471505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.724606 eV
 added-field ion interaction         32.993912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50042E+01    rms(broyden)= 0.50042E+01
  rms(prec ) = 0.87016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  3.0396  3.0396  2.0277  1.5355  1.5355  1.3525  1.3525  1.0200  0.9155  0.9155
  0.8420  0.8420  0.4835  0.2717  0.2717  0.2308  0.1990  0.1990  0.1620  0.1620
  0.1242  0.1242  0.0654  0.0654  0.0665  0.0665  0.0689  0.0413  0.0471  0.0471
  0.0321  0.0321  0.0241  0.0241  0.0145  0.0040  0.0040  0.0014  0.0011  0.0011
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.71383818
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81239.33489748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.70122168
  PAW double counting   =     10841.49985362   -10866.37785003
  entropy T*S    EENTRO =        -0.00368727
  eigenvalues    EBANDS =     -1611.80594737
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -357.54305788 eV

  energy without entropy =     -357.53937061  energy(sigma->0) =     -357.54121424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.9287: real time      1.9406
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     56.6911: real time     57.1147
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4039: real time      4.4285
    MIXING:  cpu time      0.2805: real time      0.2821
    --------------------------------------------
      LOOP:  cpu time     63.3105: real time     63.7723

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.2228030E+01  (-0.3023532E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        1.3989106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.913719      0.000000     -1.378773 electrons x Angstroem
 Tr[quadrupol]     -1535.412025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.731270 eV
 added-field ion interaction         33.145285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50754E+01    rms(broyden)= 0.50754E+01
  rms(prec ) = 0.88633E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5102
  3.0440  3.0440  2.0290  1.5290  1.5290  1.3525  1.3525  0.9205  0.9205  1.0191
  0.8412  0.8412  0.4989  0.2706  0.2706  0.2031  0.2031  0.2102  0.1952  0.1952
  0.1227  0.1227  0.0953  0.0953  0.0908  0.0908  0.0785  0.0502  0.0468  0.0468
  0.0339  0.0339  0.0108  0.0108  0.0093  0.0093  0.0038  0.0038  0.0011  0.0011
  0.0004  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.85854774
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81240.62210451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.70528126
  PAW double counting   =     10841.59834184   -10866.47599551
  entropy T*S    EENTRO =        -0.00966797
  eigenvalues    EBANDS =     -1612.88990112
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -359.77108746 eV

  energy without entropy =     -359.76141949  energy(sigma->0) =     -359.76625347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.9316: real time      1.9429
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     46.2338: real time     46.5700
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3926: real time      4.4196
    MIXING:  cpu time      0.2937: real time      0.2950
    --------------------------------------------
      LOOP:  cpu time     52.8587: real time     53.2346

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3947184E+00  (-0.6698887E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        1.4035429 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.912380      0.000000     -1.378140 electrons x Angstroem
 Tr[quadrupol]     -1534.687464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.730598 eV
 added-field ion interaction         33.130056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50632E+01    rms(broyden)= 0.50632E+01
  rms(prec ) = 0.88372E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5024
  3.0452  3.0452  2.0285  1.5208  1.5208  1.3579  1.3579  0.9347  0.9347  1.0229
  0.8422  0.8422  0.5060  0.2690  0.2690  0.2552  0.2552  0.1877  0.1877  0.1648
  0.1157  0.1157  0.1115  0.1115  0.0978  0.0978  0.0766  0.0368  0.0368  0.0534
  0.0534  0.0459  0.0459  0.0122  0.0122  0.0122  0.0095  0.0038  0.0038  0.0019
  0.0019  0.0002  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.84399041
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81240.28075653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.70405962
  PAW double counting   =     10841.59542597   -10866.47320704
  entropy T*S    EENTRO =        -0.00996458
  eigenvalues    EBANDS =     -1612.82032774
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -359.37636908 eV

  energy without entropy =     -359.36640450  energy(sigma->0) =     -359.37138679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.9322: real time      1.9425
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.6432: real time     49.0048
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4321: real time      4.4594
    MIXING:  cpu time      0.3010: real time      0.3030
    --------------------------------------------
      LOOP:  cpu time     55.3149: real time     55.7161

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4562393E+01  (-0.1229638E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        1.3596857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.937448      0.000000     -1.390002 electrons x Angstroem
 Tr[quadrupol]     -1535.472222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.743229 eV
 added-field ion interaction         33.415211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51823E+01    rms(broyden)= 0.51823E+01
  rms(prec ) = 0.90627E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4957
  3.0372  3.0372  2.0263  1.5260  1.5260  1.3571  1.3571  0.9475  0.9475  1.0256
  0.8434  0.8434  0.5144  0.2669  0.2669  0.2840  0.2840  0.1940  0.1940  0.1472
  0.1472  0.1644  0.0991  0.0991  0.0933  0.0933  0.0792  0.0792  0.0655  0.0513
  0.0460  0.0460  0.0235  0.0235  0.0207  0.0207  0.0122  0.0095  0.0039  0.0039
  0.0018  0.0018  0.0002  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.11651416
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81240.71367796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.70700409
  PAW double counting   =     10841.81115373   -10866.68851678
  entropy T*S    EENTRO =        -0.01147125
  eigenvalues    EBANDS =     -1617.22417855
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -363.93876176 eV

  energy without entropy =     -363.92729051  energy(sigma->0) =     -363.93302613


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.9333: real time      1.9431
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     58.2428: real time     58.6733
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4328: real time      4.4590
    MIXING:  cpu time      0.2849: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     64.9005: real time     65.3684

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.1870819E+00  (-0.5401869E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        1.3636497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.937086      0.000000     -1.389830 electrons x Angstroem
 Tr[quadrupol]     -1535.317496

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.743046 eV
 added-field ion interaction         33.411093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51713E+01    rms(broyden)= 0.51713E+01
  rms(prec ) = 0.90432E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3963
  2.7900  1.8552  1.8552  1.5718  1.2195  1.2195  1.2466  0.8156  0.6164  0.2575
  0.2575  0.2370  0.2370  0.2131  0.2131  0.1491  0.1491  0.1014  0.1014  0.0957
  0.0837  0.0837  0.0615  0.0511  0.0511  0.0640  0.0484  0.0484  0.0498  0.0341
  0.0266  0.0094  0.0123  0.0093  0.0064  0.0064  0.0016  0.0016  0.0004  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.11257956
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81240.66430304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.70651671
  PAW double counting   =     10841.82972573   -10866.70706905
  entropy T*S    EENTRO =        -0.01211989
  eigenvalues    EBANDS =     -1617.08142065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -363.75167984 eV

  energy without entropy =     -363.73955995  energy(sigma->0) =     -363.74561989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.9398: real time      1.9524
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     54.5810: real time     55.0250
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4654: real time      4.4944
    MIXING:  cpu time      0.2755: real time      0.2768
    --------------------------------------------
      LOOP:  cpu time     61.2693: real time     61.7564

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.7187673E+02  (-0.8142986E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        2.1768431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.549961      0.000000     -1.206643 electrons x Angstroem
 Tr[quadrupol]     -1461.833817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.560080 eV
 added-field ion interaction         29.007324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39972E+01    rms(broyden)= 0.39972E+01
  rms(prec ) = 0.61295E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3870
  2.8002  1.8598  1.8598  1.5747  1.2108  1.2108  1.2404  0.8139  0.6308  0.2578
  0.2578  0.2351  0.2351  0.2082  0.2082  0.1419  0.1419  0.0936  0.0980  0.0980
  0.0732  0.0732  0.0555  0.0828  0.0828  0.0643  0.0483  0.0483  0.0499  0.0350
  0.0256  0.0124  0.0105  0.0077  0.0077  0.0034  0.0034  0.0019  0.0003  0.0010
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.89177686
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81169.42030245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.51216412
  PAW double counting   =     10830.73054385   -10855.61085532
  entropy T*S    EENTRO =        -0.00349643
  eigenvalues    EBANDS =     -1612.03918977
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -291.87494835 eV

  energy without entropy =     -291.87145192  energy(sigma->0) =     -291.87320014


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.9373: real time      1.9477
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     49.7823: real time     50.1748
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4701: real time      4.5002
    MIXING:  cpu time      0.2843: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     56.4812: real time     56.9158

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6188354E+01  (-0.1615540E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        2.1019834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.625933      0.000000     -1.242593 electrons x Angstroem
 Tr[quadrupol]     -1463.694724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.593950 eV
 added-field ion interaction         29.871552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40346E+01    rms(broyden)= 0.40346E+01
  rms(prec ) = 0.63205E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3800
  2.7961  1.8581  1.8581  1.5744  1.2126  1.2126  1.2387  0.8061  0.6627  0.2648
  0.2648  0.2569  0.2111  0.2070  0.2070  0.1493  0.1493  0.0947  0.0876  0.0876
  0.0916  0.0916  0.0575  0.0795  0.0795  0.0673  0.0483  0.0483  0.0502  0.0384
  0.0235  0.0155  0.0155  0.0139  0.0139  0.0124  0.0079  0.0021  0.0021  0.0010
  0.0008  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.72213487
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81170.02103726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.51461958
  PAW double counting   =     10831.42827263   -10856.30886551
  entropy T*S    EENTRO =        -0.01054962
  eigenvalues    EBANDS =     -1618.45228758
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.06330208 eV

  energy without entropy =     -298.05275247  energy(sigma->0) =     -298.05802728


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.9293: real time      1.9397
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     54.9146: real time     55.3478
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4597: real time      4.4884
    MIXING:  cpu time      0.2904: real time      0.2918
    --------------------------------------------
      LOOP:  cpu time     61.6011: real time     62.0747

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.8594320E+00  (-0.5607795E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        2.1374169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.629141      0.000000     -1.244111 electrons x Angstroem
 Tr[quadrupol]     -1460.505207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.595402 eV
 added-field ion interaction         29.908046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40103E+01    rms(broyden)= 0.40103E+01
  rms(prec ) = 0.62248E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3737
  2.7947  1.8566  1.8566  1.5715  1.2056  1.2056  1.2446  0.8001  0.6729  0.2660
  0.2660  0.2361  0.2361  0.1948  0.1948  0.1498  0.1498  0.1129  0.1129  0.1000
  0.1000  0.0961  0.0546  0.0791  0.0791  0.0751  0.0363  0.0638  0.0507  0.0445
  0.0445  0.0276  0.0276  0.0119  0.0119  0.0121  0.0110  0.0057  0.0035  0.0035
  0.0008  0.0008  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.75717650
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81167.77083781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.51543238
  PAW double counting   =     10830.25894631   -10855.14075141
  entropy T*S    EENTRO =        -0.00974414
  eigenvalues    EBANDS =     -1619.87850268
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -297.20387005 eV

  energy without entropy =     -297.19412591  energy(sigma->0) =     -297.19899798


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.9322: real time      1.9426
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     45.9750: real time     46.3207
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4569: real time      4.4850
    MIXING:  cpu time      0.3037: real time      0.3051
    --------------------------------------------
      LOOP:  cpu time     52.6751: real time     53.0608

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.6277489E+01  (-0.3892211E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        2.1717684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.549239      0.000000     -1.206301 electrons x Angstroem
 Tr[quadrupol]     -1465.025072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.559762 eV
 added-field ion interaction         28.999110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39872E+01    rms(broyden)= 0.39872E+01
  rms(prec ) = 0.61242E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3711
  2.7941  1.8565  1.8565  1.5708  1.2248  1.2248  1.2506  0.7989  0.6715  0.2654
  0.2654  0.2302  0.2302  0.1812  0.1812  0.1523  0.1523  0.1624  0.1624  0.1009
  0.1134  0.1134  0.0621  0.0621  0.0854  0.0854  0.0681  0.0681  0.0321  0.0321
  0.0599  0.0478  0.0478  0.0410  0.0237  0.0131  0.0131  0.0121  0.0097  0.0017
  0.0017  0.0012  0.0005  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.88388069
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81170.93220200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.52345313
  PAW double counting   =     10830.38464230   -10855.26655748
  entropy T*S    EENTRO =        -0.00331730
  eigenvalues    EBANDS =     -1609.58069097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -290.92638083 eV

  energy without entropy =     -290.92306353  energy(sigma->0) =     -290.92472218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.9359: real time      1.9482
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     55.5821: real time     56.0338
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4586: real time      4.4864
    MIXING:  cpu time      0.2809: real time      0.2828
    --------------------------------------------
      LOOP:  cpu time     62.2641: real time     62.7578

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.2221158E+00  (-0.7875539E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        2.1716737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.542905      0.000000     -1.203304 electrons x Angstroem
 Tr[quadrupol]     -1467.099535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.556984 eV
 added-field ion interaction         28.927057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39866E+01    rms(broyden)= 0.39866E+01
  rms(prec ) = 0.61226E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3074
  2.2378  2.2378  1.4417  0.8875  0.8875  0.8681  0.7027  0.3247  0.2866  0.2866
  0.2671  0.2671  0.1952  0.1952  0.1316  0.1316  0.1103  0.0956  0.0956  0.0959
  0.0480  0.0739  0.0739  0.0398  0.0398  0.0520  0.0482  0.0482  0.0380  0.0186
  0.0171  0.0112  0.0112  0.0105  0.0059  0.0059  0.0039  0.0039  0.0001  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.81460571
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81172.38654545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.52392447
  PAW double counting   =     10830.89314307   -10855.77464762
  entropy T*S    EENTRO =        -0.00304006
  eigenvalues    EBANDS =     -1608.28034751
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -291.14849658 eV

  energy without entropy =     -291.14545653  energy(sigma->0) =     -291.14697656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.9914: real time      2.0044
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     56.0584: real time     56.4702
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3904: real time      4.4226
    MIXING:  cpu time      0.2764: real time      0.2778
    --------------------------------------------
      LOOP:  cpu time     62.7233: real time     63.1817

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.6492586E+02  (-0.3509110E+02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3298201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519892      0.000000     -0.719214 electrons x Angstroem
 Tr[quadrupol]     -1332.433978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198979 eV
 added-field ion interaction         17.289678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80967E+00    rms(broyden)= 0.80964E+00
  rms(prec ) = 0.94117E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3078
  2.2749  2.2749  1.4493  1.0012  1.0012  0.8703  0.7534  0.3154  0.2725  0.2725
  0.2645  0.2645  0.1924  0.1924  0.1285  0.1285  0.1102  0.0963  0.0963  0.0943
  0.0742  0.0742  0.0461  0.0416  0.0416  0.0520  0.0475  0.0475  0.0387  0.0198
  0.0165  0.0129  0.0129  0.0099  0.0099  0.0089  0.0036  0.0036  0.0037  0.0002
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.53523135
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81072.62412161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27183030
  PAW double counting   =     10816.61723257   -10841.52519728
  entropy T*S    EENTRO =        -0.00350820
  eigenvalues    EBANDS =     -1631.55851026
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -226.22263234 eV

  energy without entropy =     -226.21912413  energy(sigma->0) =     -226.22087824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.9969: real time      2.0076
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.2219: real time     52.6261
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3327: real time      4.3645
    MIXING:  cpu time      0.2791: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     58.8369: real time     59.2853

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1139916E+02  (-0.1473440E+02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5106709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.703557      0.000000     -0.332924 electrons x Angstroem
 Tr[quadrupol]     -1307.323501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.042637 eV
 added-field ion interaction          8.003384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86941E-01    rms(broyden)= 0.86919E-01
  rms(prec ) = 0.10326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3018
  2.2152  2.2152  1.4519  0.9974  0.9974  0.8878  0.7428  0.3240  0.3029  0.3029
  0.2873  0.2873  0.2004  0.2004  0.1102  0.1298  0.1298  0.0685  0.0685  0.1004
  0.0705  0.0705  0.0494  0.0695  0.0695  0.0551  0.0551  0.0436  0.0436  0.0240
  0.0154  0.0154  0.0117  0.0117  0.0141  0.0103  0.0131  0.0069  0.0009  0.0002
  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40527993
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81060.71466336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19445502
  PAW double counting   =     10811.61499113   -10836.54597970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1645.64028160
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62178779 eV

  energy without entropy =     -237.62178779  energy(sigma->0) =     -237.62178779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.9787: real time      1.9919
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.1775: real time     52.5939
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3315: real time      4.3636
    MIXING:  cpu time      0.2904: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     58.7842: real time     59.2513

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.8998653E+00  (-0.5379296E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5498831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.092709      0.000000     -0.043870 electrons x Angstroem
 Tr[quadrupol]     -1276.693203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000740 eV
 added-field ion interaction          1.054617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11042E+00    rms(broyden)= 0.11041E+00
  rms(prec ) = 0.12983E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3346
  2.2070  2.2070  1.6691  1.5761  0.8940  0.8940  0.7812  0.7812  0.3004  0.3004
  0.3266  0.3064  0.3064  0.2474  0.2474  0.1341  0.1341  0.1104  0.1050  0.0996
  0.0923  0.0923  0.0716  0.0716  0.0373  0.0373  0.0380  0.0380  0.0505  0.0505
  0.0464  0.0429  0.0180  0.0125  0.0125  0.0155  0.0097  0.0065  0.0065  0.0036
  0.0036  0.0013  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.49840941
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81047.93033863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.00039205
  PAW double counting   =     10812.20939005   -10837.14958292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1652.21433386
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.52165310 eV

  energy without entropy =     -238.52165310  energy(sigma->0) =     -238.52165310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.9839: real time      1.9944
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     49.4698: real time     49.8977
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3266: real time      4.3594
    MIXING:  cpu time      0.2992: real time      0.3013
    --------------------------------------------
      LOOP:  cpu time     56.0860: real time     56.5593

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.6600868E+00  (-0.4919064E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5324508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963282      0.000000     -0.455826 electrons x Angstroem
 Tr[quadrupol]     -1311.284562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079926 eV
 added-field ion interaction         10.957910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99572E-01    rms(broyden)= 0.99571E-01
  rms(prec ) = 0.11588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3505
  2.6463  2.6463  1.8279  1.5417  0.8324  0.8324  0.7124  0.7124  0.3748  0.3134
  0.3134  0.2808  0.2808  0.2918  0.2185  0.2185  0.1350  0.1370  0.1370  0.1059
  0.0916  0.0916  0.0985  0.0398  0.0398  0.0383  0.0383  0.0727  0.0727  0.0503
  0.0503  0.0463  0.0431  0.0171  0.0129  0.0129  0.0128  0.0128  0.0090  0.0042
  0.0042  0.0034  0.0012  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.32251628
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81063.82580102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11779340
  PAW double counting   =     10814.97680590   -10839.89269391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1645.62459777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.86156632 eV

  energy without entropy =     -237.86156632  energy(sigma->0) =     -237.86156632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.9820: real time      1.9944
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     50.4228: real time     50.8309
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3262: real time      4.3581
    MIXING:  cpu time      0.2886: real time      0.2900
    --------------------------------------------
      LOOP:  cpu time     57.0262: real time     57.4801

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.7770653E-01  (-0.2057978E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5322189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.134867      0.000000     -0.537020 electrons x Angstroem
 Tr[quadrupol]     -1320.706010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110936 eV
 added-field ion interaction         12.909784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79915E-01    rms(broyden)= 0.79914E-01
  rms(prec ) = 0.96287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2599
  3.3528  1.4460  0.8385  0.7678  0.4904  0.3824  0.3824  0.3054  0.3054  0.2959
  0.2959  0.1117  0.1117  0.1125  0.1125  0.1208  0.1208  0.0906  0.0906  0.0979
  0.0506  0.0612  0.0612  0.0613  0.0613  0.0473  0.0473  0.0278  0.0278  0.0268
  0.0268  0.0194  0.0133  0.0098  0.0098  0.0084  0.0014  0.0013  0.0013  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.24338114
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81067.75812871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13193408
  PAW double counting   =     10813.96756381   -10838.87707773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1643.55594317
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.78385979 eV

  energy without entropy =     -237.78385979  energy(sigma->0) =     -237.78385979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.9889: real time      2.0008
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     49.2454: real time     49.6058
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3359: real time      4.3623
    MIXING:  cpu time      0.2708: real time      0.2727
    --------------------------------------------
      LOOP:  cpu time     55.8475: real time     56.2482

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7501735E-01  (-0.1409838E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5341378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020464      0.000000     -0.482884 electrons x Angstroem
 Tr[quadrupol]     -1316.226582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089697 eV
 added-field ion interaction         11.608389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79389E-01    rms(broyden)= 0.79389E-01
  rms(prec ) = 0.96690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2949
  3.2932  1.8401  1.0569  1.0569  0.7277  0.6299  0.3759  0.3759  0.3144  0.3144
  0.2777  0.2777  0.1129  0.1129  0.1150  0.1150  0.1223  0.1223  0.0920  0.0920
  0.0970  0.0535  0.0623  0.0623  0.0603  0.0603  0.0473  0.0473  0.0288  0.0288
  0.0261  0.0261  0.0193  0.0139  0.0093  0.0093  0.0084  0.0014  0.0014  0.0014
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.96322434
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81067.36768089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11509109
  PAW double counting   =     10812.18316306   -10837.09777202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1642.71931351
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.85887714 eV

  energy without entropy =     -237.85887714  energy(sigma->0) =     -237.85887714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.9904: real time      2.0033
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.4392: real time     50.7981
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3208: real time      4.3555
    MIXING:  cpu time      0.2844: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     57.0412: real time     57.4496

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6780109E-01  (-0.4871538E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5310245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.127775      0.000000     -0.533664 electrons x Angstroem
 Tr[quadrupol]     -1324.074389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109554 eV
 added-field ion interaction         12.829116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74228E-01    rms(broyden)= 0.74228E-01
  rms(prec ) = 0.91633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3133
  3.2205  1.7386  1.7386  0.7579  0.7579  0.7232  0.7232  0.3293  0.3293  0.3732
  0.3732  0.2703  0.2703  0.1118  0.1118  0.1157  0.1157  0.1265  0.1265  0.0913
  0.0913  0.0962  0.0536  0.0623  0.0623  0.0610  0.0610  0.0474  0.0474  0.0283
  0.0283  0.0263  0.0263  0.0199  0.0089  0.0089  0.0121  0.0078  0.0015  0.0015
  0.0014  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.16409475
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81073.96181354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12500175
  PAW double counting   =     10812.11151126   -10837.02623919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1637.26804188
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.79107604 eV

  energy without entropy =     -237.79107604  energy(sigma->0) =     -237.79107604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.9909: real time      2.0031
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     52.8154: real time     53.2050
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3490: real time      4.3804
    MIXING:  cpu time      0.2898: real time      0.2912
    --------------------------------------------
      LOOP:  cpu time     59.4514: real time     59.8861

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6999008E-01  (-0.9663493E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5280207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.240628      0.000000     -0.587066 electrons x Angstroem
 Tr[quadrupol]     -1333.940167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132576 eV
 added-field ion interaction         14.112875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68732E-01    rms(broyden)= 0.68732E-01
  rms(prec ) = 0.85892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3194
  2.8729  1.7389  1.7389  0.8464  0.8464  0.6869  0.6869  0.6844  0.3938  0.3938
  0.3505  0.3505  0.2702  0.2702  0.1338  0.1338  0.1221  0.1221  0.1130  0.1130
  0.1115  0.0933  0.0933  0.0508  0.0690  0.0620  0.0620  0.0553  0.0469  0.0469
  0.0331  0.0331  0.0231  0.0231  0.0226  0.0148  0.0084  0.0064  0.0064  0.0015
  0.0015  0.0002  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.42483168
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81081.29358920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13655650
  PAW double counting   =     10811.95610185   -10836.86908692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1631.14031066
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.72108596 eV

  energy without entropy =     -237.72108596  energy(sigma->0) =     -237.72108596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.9873: real time      1.9974
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     52.4813: real time     52.8894
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3289: real time      4.3575
    MIXING:  cpu time      0.3055: real time      0.3074
    --------------------------------------------
      LOOP:  cpu time     59.1095: real time     59.5583

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.5499655E-01  (-0.6654888E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5269711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.334628      0.000000     -0.631547 electrons x Angstroem
 Tr[quadrupol]     -1340.905973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153427 eV
 added-field ion interaction         15.182183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65107E-01    rms(broyden)= 0.65107E-01
  rms(prec ) = 0.81918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3440
  2.8919  1.7654  1.7654  1.2838  1.2838  0.6858  0.6858  0.6433  0.6433  0.4074
  0.4074  0.2987  0.2987  0.2619  0.2619  0.1187  0.1187  0.1140  0.1140  0.1305
  0.1048  0.1048  0.0955  0.0955  0.0514  0.0665  0.0665  0.0579  0.0579  0.0466
  0.0466  0.0272  0.0272  0.0209  0.0209  0.0217  0.0125  0.0089  0.0089  0.0082
  0.0016  0.0016  0.0001  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.47328801
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81086.07187963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14712779
  PAW double counting   =     10811.90185014   -10836.81125498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1627.36963154
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66608941 eV

  energy without entropy =     -237.66608941  energy(sigma->0) =     -237.66608941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.9834: real time      1.9936
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     50.7513: real time     51.1330
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3351: real time      4.3614
    MIXING:  cpu time      0.2808: real time      0.2824
    --------------------------------------------
      LOOP:  cpu time     57.3567: real time     57.7765

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7161535E-01  (-0.7623706E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5247530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462673      0.000000     -0.692137 electrons x Angstroem
 Tr[quadrupol]     -1349.940954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184279 eV
 added-field ion interaction         16.638769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61452E-01    rms(broyden)= 0.61452E-01
  rms(prec ) = 0.77712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3444
  2.7493  1.7490  1.7490  1.5639  0.9242  0.9242  0.6989  0.4676  0.4676  0.3044
  0.2641  0.2641  0.1295  0.1295  0.1103  0.1103  0.1267  0.1267  0.1077  0.1077
  0.1191  0.0868  0.0519  0.0418  0.0740  0.0596  0.0596  0.0562  0.0468  0.0468
  0.0124  0.0124  0.0094  0.0077  0.0077  0.0039  0.0039  0.0002  0.0015  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89902211
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.49285995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15992923
  PAW double counting   =     10811.85751115   -10836.76302472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1622.31946267
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.59447406 eV

  energy without entropy =     -237.59447406  energy(sigma->0) =     -237.59447406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.9856: real time      1.9956
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     49.4766: real time     49.8439
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3319: real time      4.3596
    MIXING:  cpu time      0.2744: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time     56.0752: real time     56.4818

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2170487E+00  (-0.5428137E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5312680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.149915      0.000000     -0.544141 electrons x Angstroem
 Tr[quadrupol]     -1317.478128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113898 eV
 added-field ion interaction         13.080970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69495E-01    rms(broyden)= 0.69495E-01
  rms(prec ) = 0.87797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3726
  2.8461  2.0128  1.7302  1.7302  1.2665  0.9204  0.6075  0.6075  0.5625  0.5625
  0.2709  0.2709  0.2517  0.1335  0.1335  0.1281  0.1281  0.1174  0.1174  0.1201
  0.0849  0.0849  0.0526  0.0839  0.0740  0.0619  0.0619  0.0553  0.0469  0.0469
  0.0414  0.0115  0.0115  0.0114  0.0114  0.0094  0.0028  0.0028  0.0027  0.0001
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.41160476
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81064.28394561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13983026
  PAW double counting   =     10809.45379839   -10834.36726348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1647.22995784
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.81152271 eV

  energy without entropy =     -237.81152271  energy(sigma->0) =     -237.81152271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.9873: real time      1.9972
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     46.8428: real time     47.1989
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3245: real time      4.3545
    MIXING:  cpu time      0.2841: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     53.4463: real time     53.8457

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1402194E+00  (-0.2135212E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5269330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381939      0.000000     -0.653934 electrons x Angstroem
 Tr[quadrupol]     -1326.785885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164498 eV
 added-field ion interaction         15.720372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68941E-01    rms(broyden)= 0.68941E-01
  rms(prec ) = 0.85791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4022
  3.0060  2.0589  1.7406  1.7406  1.3910  1.3910  0.7179  0.6135  0.6135  0.5648
  0.5648  0.2867  0.2700  0.2700  0.1440  0.1440  0.1358  0.1358  0.1157  0.1157
  0.1171  0.0777  0.0777  0.0544  0.0865  0.0415  0.0752  0.0598  0.0598  0.0466
  0.0466  0.0543  0.0173  0.0173  0.0105  0.0105  0.0093  0.0028  0.0028  0.0026
  0.0001  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.00040722
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81067.24101895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14767683
  PAW double counting   =     10809.34340637   -10834.24965950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1646.73652606
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.67130326 eV

  energy without entropy =     -237.67130326  energy(sigma->0) =     -237.67130326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.9884: real time      2.0008
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.9644: real time     49.3261
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3408: real time      4.3658
    MIXING:  cpu time      0.2934: real time      0.2951
    --------------------------------------------
      LOOP:  cpu time     55.5933: real time     55.9941

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4887081E-01  (-0.1329178E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5267955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445090      0.000000     -0.683817 electrons x Angstroem
 Tr[quadrupol]     -1332.115452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179876 eV
 added-field ion interaction         16.438760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66328E-01    rms(broyden)= 0.66328E-01
  rms(prec ) = 0.82304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4178
  2.3589  2.0629  2.0629  1.7782  1.7782  1.4404  0.9173  0.7112  0.5785  0.5785
  0.6206  0.6206  0.2900  0.2634  0.2634  0.1309  0.1309  0.1260  0.1260  0.1162
  0.1162  0.1209  0.0893  0.0893  0.0539  0.0856  0.0421  0.0744  0.0600  0.0600
  0.0552  0.0467  0.0467  0.0161  0.0161  0.0110  0.0110  0.0094  0.0024  0.0024
  0.0027  0.0001  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70341702
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81071.83970870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13033982
  PAW double counting   =     10807.26302989   -10832.16686933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1642.77705195
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62243245 eV

  energy without entropy =     -237.62243245  energy(sigma->0) =     -237.62243245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.9877: real time      1.9991
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     49.5092: real time     49.8915
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3357: real time      4.3604
    MIXING:  cpu time      0.2981: real time      0.3026
    --------------------------------------------
      LOOP:  cpu time     56.1369: real time     56.5600

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1560689E-01  (-0.2552137E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5269106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457800      0.000000     -0.689832 electrons x Angstroem
 Tr[quadrupol]     -1335.573002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183054 eV
 added-field ion interaction         16.583346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63313E-01    rms(broyden)= 0.63313E-01
  rms(prec ) = 0.79428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4479
  2.5410  2.4474  2.0563  1.7033  1.7033  1.6939  1.0578  1.0578  0.6902  0.6437
  0.6151  0.5189  0.5189  0.2725  0.2725  0.2647  0.1778  0.1778  0.1074  0.1166
  0.1166  0.1136  0.0936  0.0936  0.0809  0.0879  0.0747  0.0608  0.0608  0.0550
  0.0463  0.0463  0.0421  0.0201  0.0201  0.0206  0.0111  0.0111  0.0096  0.0017
  0.0017  0.0026  0.0003  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84482473
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81075.63120052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12718087
  PAW double counting   =     10806.51623594   -10831.41868564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1639.10959174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60682556 eV

  energy without entropy =     -237.60682556  energy(sigma->0) =     -237.60682556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.9933: real time      2.0042
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     48.9463: real time     49.2989
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3356: real time      4.3602
    MIXING:  cpu time      0.2825: real time      0.2839
    --------------------------------------------
      LOOP:  cpu time     55.5642: real time     55.9536

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1838815E-01  (-0.7684252E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5260828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.478183      0.000000     -0.699477 electrons x Angstroem
 Tr[quadrupol]     -1338.165980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188208 eV
 added-field ion interaction         16.815208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61906E-01    rms(broyden)= 0.61906E-01
  rms(prec ) = 0.77828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4775
  2.6798  2.4167  2.0093  1.7110  1.7110  1.2779  1.2779  0.7668  0.7668  0.7766
  0.6587  0.5814  0.3800  0.2475  0.2475  0.1689  0.1689  0.1326  0.1333  0.1333
  0.0956  0.0956  0.0993  0.0485  0.0485  0.0716  0.0658  0.0310  0.0310  0.0557
  0.0470  0.0470  0.0365  0.0317  0.0178  0.0178  0.0007  0.0059  0.0059  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.07153197
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81077.61652366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12630769
  PAW double counting   =     10806.63730561   -10831.53828508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1637.33318474
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58843741 eV

  energy without entropy =     -237.58843741  energy(sigma->0) =     -237.58843741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.9573: real time      1.9706
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     51.9809: real time     52.4023
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5188: real time      4.5464
    MIXING:  cpu time      0.2693: real time      0.2706
    --------------------------------------------
      LOOP:  cpu time     58.7327: real time     59.1963

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4548558E+02  (-0.1714122E+02)
 number of electron     120.0000000 magnetization 
 augmentation part        2.3489002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.612437      0.000000     -1.236207 electrons x Angstroem
 Tr[quadrupol]     -1416.321801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.587860 eV
 added-field ion interaction         29.718025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34773E+01    rms(broyden)= 0.34773E+01
  rms(prec ) = 0.51799E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  2.4794  2.4794  2.0248  1.7030  1.7030  1.2698  1.2698  0.7982  0.7982  0.7042
  0.7042  0.5865  0.3579  0.2488  0.2488  0.1727  0.1727  0.1351  0.1422  0.1316
  0.0993  0.0993  0.1003  0.0496  0.0437  0.0395  0.0706  0.0631  0.0558  0.0455
  0.0446  0.0446  0.0302  0.0302  0.0154  0.0154  0.0113  0.0113  0.0047  0.0014
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.57469751
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.30706776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22086976
  PAW double counting   =     10807.48080532   -10832.33786900
  entropy T*S    EENTRO =        -0.00813412
  eigenvalues    EBANDS =     -1641.76173316
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -283.07402064 eV

  energy without entropy =     -283.06588652  energy(sigma->0) =     -283.06995358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.9593: real time      1.9694
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     53.9920: real time     54.3974
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4688: real time      4.4995
    MIXING:  cpu time      0.2838: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time     60.7110: real time     61.1589

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.9662227E+01  (-0.1320624E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.4153554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.471299      0.000000     -1.169420 electrons x Angstroem
 Tr[quadrupol]     -1410.054249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.526057 eV
 added-field ion interaction         28.112496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33826E+01    rms(broyden)= 0.33826E+01
  rms(prec ) = 0.50255E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4522
  2.4454  2.4454  2.0312  1.7198  1.7198  1.2521  1.2521  0.7504  0.7504  0.7627
  0.6935  0.5847  0.3781  0.2542  0.2542  0.1775  0.1775  0.1353  0.1631  0.1278
  0.1042  0.1042  0.1007  0.0555  0.0684  0.0366  0.0366  0.0618  0.0540  0.0540
  0.0452  0.0452  0.0392  0.0248  0.0248  0.0199  0.0199  0.0105  0.0035  0.0040
  0.0018  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.03097172
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.13080034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21056025
  PAW double counting   =     10806.73268830   -10831.59393117
  entropy T*S    EENTRO =        -0.01114272
  eigenvalues    EBANDS =     -1633.71455008
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -273.41179322 eV

  energy without entropy =     -273.40065051  energy(sigma->0) =     -273.40622187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.9610: real time      1.9724
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     62.0548: real time     62.5129
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3509: real time      4.3760
    MIXING:  cpu time      0.2869: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     68.6601: real time     69.1566

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.6803123E+01  (-0.6453299E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        2.2795088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.566706      0.000000     -1.214567 electrons x Angstroem
 Tr[quadrupol]     -1409.451880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.567459 eV
 added-field ion interaction         29.197803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36042E+01    rms(broyden)= 0.36042E+01
  rms(prec ) = 0.54828E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4409
  2.4013  2.4013  2.0531  1.7230  1.7230  1.2518  1.2518  0.7509  0.7509  0.7446
  0.6977  0.5842  0.3767  0.2525  0.2525  0.1786  0.1786  0.1414  0.1631  0.1050
  0.1050  0.1227  0.1030  0.0682  0.0636  0.0378  0.0378  0.0537  0.0537  0.0456
  0.0456  0.0537  0.0359  0.0359  0.0408  0.0328  0.0124  0.0141  0.0046  0.0013
  0.0049  0.0020  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.07487606
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.78732723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22044685
  PAW double counting   =     10807.56149762   -10832.42098559
  entropy T*S    EENTRO =        -0.00344160
  eigenvalues    EBANDS =     -1643.92439307
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -280.21491615 eV

  energy without entropy =     -280.21147455  energy(sigma->0) =     -280.21319535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.9571: real time      1.9692
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     61.1357: real time     61.6075
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3971: real time      4.4294
    MIXING:  cpu time      0.3052: real time      0.3073
    --------------------------------------------
      LOOP:  cpu time     67.8023: real time     68.3207

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2060622E+01  (-0.4808464E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        2.2656905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.588381      0.000000     -1.224823 electrons x Angstroem
 Tr[quadrupol]     -1410.489474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.577084 eV
 added-field ion interaction         29.444371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36403E+01    rms(broyden)= 0.36403E+01
  rms(prec ) = 0.55572E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4333
  2.3979  2.3979  2.0424  1.7327  1.7327  1.2498  1.2498  0.7515  0.7515  0.7446
  0.6949  0.6203  0.3679  0.2511  0.2511  0.1750  0.1750  0.1583  0.1435  0.1342
  0.1050  0.1050  0.0988  0.0666  0.0666  0.0686  0.0636  0.0544  0.0501  0.0456
  0.0456  0.0344  0.0344  0.0508  0.0337  0.0337  0.0236  0.0236  0.0221  0.0029
  0.0005  0.0033  0.0048  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.31181970
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.44762881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22396705
  PAW double counting   =     10807.66353582   -10832.52233328
  entropy T*S    EENTRO =        -0.00626106
  eigenvalues    EBANDS =     -1645.56304876
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -282.27553854 eV

  energy without entropy =     -282.26927748  energy(sigma->0) =     -282.27240801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.9540: real time      1.9663
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     48.6080: real time     49.0105
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4497: real time      4.4767
    MIXING:  cpu time      0.2790: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     55.2973: real time     55.7411

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.4092779E+01  (-0.2379061E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        2.2839197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.563189      0.000000     -1.212902 electrons x Angstroem
 Tr[quadrupol]     -1403.147422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.565905 eV
 added-field ion interaction         29.157794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35954E+01    rms(broyden)= 0.35954E+01
  rms(prec ) = 0.54654E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4452
  2.4228  2.1518  2.1518  1.7019  1.7019  1.2085  1.2085  0.7989  0.6911  0.6911
  0.6800  0.3605  0.3036  0.1968  0.1968  0.1434  0.1434  0.1031  0.1031  0.0866
  0.0866  0.0522  0.0491  0.0491  0.0374  0.0374  0.0820  0.0645  0.0645  0.0513
  0.0513  0.0532  0.0324  0.0155  0.0155  0.0080  0.0062  0.0050  0.0010  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.03642169
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.41831403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20235537
  PAW double counting   =     10805.01623287   -10829.87405343
  entropy T*S    EENTRO =        -0.00183002
  eigenvalues    EBANDS =     -1646.20798271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -278.18275945 eV

  energy without entropy =     -278.18092944  energy(sigma->0) =     -278.18184444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.9549: real time      1.9646
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     50.4130: real time     50.7811
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4787: real time      4.5095
    MIXING:  cpu time      0.2756: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time     57.1291: real time     57.5397

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2114166E+01  (-0.2732016E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        2.3243973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.526367      0.000000     -1.195478 electrons x Angstroem
 Tr[quadrupol]     -1404.944893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.549763 eV
 added-field ion interaction         28.738923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35249E+01    rms(broyden)= 0.35249E+01
  rms(prec ) = 0.53258E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4389
  2.4131  2.1517  2.1517  1.7059  1.7059  1.2082  1.2082  0.8002  0.6868  0.6868
  0.6801  0.3667  0.2897  0.2204  0.2204  0.1553  0.1553  0.1408  0.1108  0.0962
  0.0962  0.0463  0.0463  0.0394  0.0394  0.0319  0.0319  0.0845  0.0622  0.0622
  0.0725  0.0510  0.0510  0.0573  0.0265  0.0158  0.0122  0.0015  0.0058  0.0038
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.63369287
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.77634725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22003558
  PAW double counting   =     10806.09219136   -10830.94909432
  entropy T*S    EENTRO =        -0.00708940
  eigenvalues    EBANDS =     -1642.34639318
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -276.06859354 eV

  energy without entropy =     -276.06150413  energy(sigma->0) =     -276.06504883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.9524: real time      1.9638
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     56.0796: real time     56.5139
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4769: real time      4.5032
    MIXING:  cpu time      0.2815: real time      0.2829
    --------------------------------------------
      LOOP:  cpu time     62.7973: real time     63.2707

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.4946417E+00  (-0.1861232E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        2.3291060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.522776      0.000000     -1.193779 electrons x Angstroem
 Tr[quadrupol]     -1403.777571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.548201 eV
 added-field ion interaction         28.698075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35168E+01    rms(broyden)= 0.35168E+01
  rms(prec ) = 0.53099E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4318
  2.4057  2.1350  2.1350  1.7083  1.7083  1.2071  1.2071  0.7976  0.6823  0.6823
  0.6803  0.3657  0.2849  0.2274  0.2274  0.1817  0.1817  0.1389  0.1113  0.1113
  0.0586  0.0586  0.1049  0.1049  0.0372  0.0372  0.0630  0.0630  0.0696  0.0696
  0.0309  0.0309  0.0583  0.0520  0.0520  0.0357  0.0121  0.0070  0.0070  0.0048
  0.0003  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.59440696
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.92220929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21559531
  PAW double counting   =     10805.98334469   -10830.84089051
  entropy T*S    EENTRO =        -0.00836007
  eigenvalues    EBANDS =     -1642.66024974
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -275.57395184 eV

  energy without entropy =     -275.56559177  energy(sigma->0) =     -275.56977181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.9504: real time      1.9626
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     56.6493: real time     57.0782
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4662: real time      4.4992
    MIXING:  cpu time      0.2949: real time      0.2970
    --------------------------------------------
      LOOP:  cpu time     63.3681: real time     63.8443

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.4052851E+00  (-0.5563608E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        2.3240729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.525252      0.000000     -1.194951 electrons x Angstroem
 Tr[quadrupol]     -1404.392670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.549278 eV
 added-field ion interaction         28.726242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35253E+01    rms(broyden)= 0.35253E+01
  rms(prec ) = 0.53266E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4272
  2.3681  2.1281  2.1281  1.6966  1.6966  1.2002  1.2002  0.8041  0.6797  0.6666
  0.6666  0.3694  0.2846  0.2541  0.2541  0.2320  0.2320  0.1123  0.1123  0.1425
  0.1353  0.1154  0.0756  0.0756  0.0504  0.0909  0.0679  0.0679  0.0720  0.0720
  0.0374  0.0374  0.0522  0.0522  0.0537  0.0322  0.0152  0.0152  0.0089  0.0078
  0.0049  0.0004  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.62149740
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.37679850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21706310
  PAW double counting   =     10805.97222158   -10830.82923708
  entropy T*S    EENTRO =        -0.00689933
  eigenvalues    EBANDS =     -1642.64149490
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -275.97923694 eV

  energy without entropy =     -275.97233761  energy(sigma->0) =     -275.97578727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.9518: real time      1.9641
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.3864: real time     50.7953
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4101: real time      4.4445
    MIXING:  cpu time      0.3004: real time      0.3027
    --------------------------------------------
      LOOP:  cpu time     57.0551: real time     57.5131

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7544907E+01  (-0.6628092E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.5899238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.429356      0.000000     -1.149573 electrons x Angstroem
 Tr[quadrupol]     -1401.240075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.508353 eV
 added-field ion interaction         27.635373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32355E+01    rms(broyden)= 0.32355E+01
  rms(prec ) = 0.45782E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  2.3782  2.1251  2.1251  1.6947  1.6947  1.1977  1.1977  0.7976  0.6851  0.6677
  0.6677  0.3607  0.2659  0.2659  0.2892  0.2339  0.2339  0.1336  0.1336  0.1118
  0.1118  0.1222  0.0827  0.0827  0.0850  0.0850  0.0488  0.0521  0.0521  0.0440
  0.0440  0.0288  0.0618  0.0539  0.0496  0.0496  0.0305  0.0161  0.0161  0.0017
  0.0062  0.0028  0.0010  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.57155306
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.22535418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21427658
  PAW double counting   =     10805.92799345   -10830.78723068
  entropy T*S    EENTRO =        -0.00646357
  eigenvalues    EBANDS =     -1636.19351501
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -268.43432953 eV

  energy without entropy =     -268.42786596  energy(sigma->0) =     -268.43109775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.9493: real time      1.9624
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     53.2413: real time     53.8891
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4349: real time      4.4623
    MIXING:  cpu time      0.2850: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     59.9171: real time     60.6067

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.3063622E+01  (-0.3282027E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6196727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.386537      0.000000     -1.129311 electrons x Angstroem
 Tr[quadrupol]     -1398.629117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.490590 eV
 added-field ion interaction         27.148276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32221E+01    rms(broyden)= 0.32221E+01
  rms(prec ) = 0.45108E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  2.3911  2.1356  2.1356  1.7178  1.7178  1.1853  1.1853  0.8287  0.6802  0.6362
  0.6362  0.3298  0.2758  0.1945  0.1945  0.1450  0.1438  0.1438  0.1450  0.1450
  0.0801  0.0701  0.0701  0.1016  0.0919  0.0919  0.0749  0.0749  0.0509  0.0522
  0.0522  0.0259  0.0259  0.0233  0.0076  0.0033  0.0033  0.0017  0.0017  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.10221822
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.46618871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20908088
  PAW double counting   =     10805.63264186   -10830.49261757
  entropy T*S    EENTRO =        -0.00351384
  eigenvalues    EBANDS =     -1634.41673941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -265.37070778 eV

  energy without entropy =     -265.36719394  energy(sigma->0) =     -265.36895086


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.9542: real time      1.9641
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     49.8774: real time     50.2457
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4555: real time      4.4818
    MIXING:  cpu time      0.2700: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     56.5637: real time     56.9695

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8307351E+01  (-0.7897187E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6235922 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.263709      0.000000     -1.071188 electrons x Angstroem
 Tr[quadrupol]     -1393.421342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441391 eV
 added-field ion interaction         25.751035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32119E+01    rms(broyden)= 0.32119E+01
  rms(prec ) = 0.44771E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4388
  2.3915  2.1318  2.1318  1.7126  1.7126  1.1866  1.1866  0.8277  0.6822  0.6328
  0.6328  0.3310  0.2789  0.1925  0.1925  0.1548  0.1487  0.1487  0.1520  0.1520
  0.1358  0.0889  0.0935  0.0935  0.0909  0.0493  0.0675  0.0675  0.0567  0.0567
  0.0526  0.0526  0.0269  0.0269  0.0294  0.0033  0.0023  0.0023  0.0040  0.0040
  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.75417613
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.55623510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19712469
  PAW double counting   =     10805.30285095   -10830.16501268
  entropy T*S    EENTRO =        -0.00205517
  eigenvalues    EBANDS =     -1627.65861643
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.06335680 eV

  energy without entropy =     -257.06130163  energy(sigma->0) =     -257.06232922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.9523: real time      1.9624
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     51.9246: real time     52.2985
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.5019: real time      4.5269
    MIXING:  cpu time      0.2863: real time      0.2885
    --------------------------------------------
      LOOP:  cpu time     58.6717: real time     59.0830

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4613444E+01  (-0.1482142E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7191992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.192177      0.000000     -1.037339 electrons x Angstroem
 Tr[quadrupol]     -1389.924724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.413937 eV
 added-field ion interaction         24.937315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29144E+01    rms(broyden)= 0.29144E+01
  rms(prec ) = 0.40379E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  2.4040  2.1360  2.1360  1.7083  1.7083  1.1868  1.1868  0.8263  0.6823  0.6334
  0.6334  0.3291  0.2782  0.1926  0.1926  0.1701  0.1523  0.1523  0.1528  0.1528
  0.1358  0.0874  0.0935  0.0935  0.0905  0.0496  0.0676  0.0676  0.0570  0.0570
  0.0527  0.0527  0.0261  0.0261  0.0299  0.0080  0.0042  0.0042  0.0035  0.0035
  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.96791142
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.30634967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18882091
  PAW double counting   =     10805.13503800   -10829.99908561
  entropy T*S    EENTRO =        -0.00937072
  eigenvalues    EBANDS =     -1624.49128773
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.44991261 eV

  energy without entropy =     -252.44054190  energy(sigma->0) =     -252.44522725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.9507: real time      1.9610
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     52.5153: real time     52.9036
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4993: real time      4.5262
    MIXING:  cpu time      0.2889: real time      0.2903
    --------------------------------------------
      LOOP:  cpu time     59.2617: real time     59.6885

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.6285364E+00  (-0.4582923E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6888427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.201991      0.000000     -1.041983 electrons x Angstroem
 Tr[quadrupol]     -1390.474560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.417651 eV
 added-field ion interaction         25.048952 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30094E+01    rms(broyden)= 0.30094E+01
  rms(prec ) = 0.41737E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4203
  2.4047  2.1318  2.1318  1.7125  1.7125  1.1830  1.1830  0.8241  0.6819  0.6339
  0.6339  0.3268  0.2781  0.1968  0.1968  0.1787  0.1517  0.1517  0.1557  0.1557
  0.1358  0.0862  0.0927  0.0927  0.0905  0.0708  0.0708  0.0597  0.0597  0.0501
  0.0530  0.0530  0.0364  0.0271  0.0271  0.0101  0.0099  0.0099  0.0037  0.0037
  0.0023  0.0023  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.07583417
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.71534737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18867917
  PAW double counting   =     10805.11786140   -10829.98174011
  entropy T*S    EENTRO =        -0.00584083
  eigenvalues    EBANDS =     -1624.82230629
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.07844906 eV

  energy without entropy =     -253.07260823  energy(sigma->0) =     -253.07552864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.9484: real time      1.9616
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     58.1644: real time     58.5981
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4928: real time      4.5252
    MIXING:  cpu time      0.3048: real time      0.3071
    --------------------------------------------
      LOOP:  cpu time     64.9172: real time     65.3988

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.2870367E+00  (-0.2336679E-03)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6764387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.207272      0.000000     -1.044482 electrons x Angstroem
 Tr[quadrupol]     -1390.575795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.419657 eV
 added-field ion interaction         25.109034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30472E+01    rms(broyden)= 0.30472E+01
  rms(prec ) = 0.42314E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4146
  2.3826  2.1769  2.1769  1.7184  1.7184  1.1705  1.1705  0.8200  0.6822  0.6247
  0.6247  0.3360  0.2356  0.2356  0.2055  0.2055  0.1517  0.1517  0.1540  0.1540
  0.1417  0.1069  0.0805  0.0805  0.0865  0.0865  0.0676  0.0588  0.0588  0.0541
  0.0541  0.0473  0.0527  0.0527  0.0256  0.0256  0.0207  0.0207  0.0023  0.0023
  0.0026  0.0072  0.0047  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.13390979
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.75532443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18932167
  PAW double counting   =     10805.12136368   -10829.98518364
  entropy T*S    EENTRO =        -0.00566330
  eigenvalues    EBANDS =     -1625.12832035
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.36548578 eV

  energy without entropy =     -253.35982247  energy(sigma->0) =     -253.36265413


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.9531: real time      1.9640
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.6515: real time     49.0574
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      4.4959: real time      4.5317
    MIXING:  cpu time      0.2804: real time      0.2817
    --------------------------------------------
      LOOP:  cpu time     55.3994: real time     55.8535

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2818601E-01  (-0.5203879E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6779829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.206865      0.000000     -1.044290 electrons x Angstroem
 Tr[quadrupol]     -1390.565241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.419502 eV
 added-field ion interaction         25.104404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30425E+01    rms(broyden)= 0.30425E+01
  rms(prec ) = 0.42243E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4533
  2.3708  2.3708  2.1523  1.7032  1.7032  1.1770  1.1770  0.8183  0.6912  0.6374
  0.6374  0.3165  0.2481  0.1864  0.1864  0.1114  0.1726  0.1726  0.1348  0.1348
  0.1464  0.0893  0.0893  0.1133  0.0974  0.0974  0.0563  0.0539  0.0539  0.0457
  0.0457  0.0292  0.0292  0.0219  0.0219  0.0173  0.0173  0.0004  0.0004  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.12943419
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.75175110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18917776
  PAW double counting   =     10805.11889035   -10829.98272471
  entropy T*S    EENTRO =        -0.00568604
  eigenvalues    EBANDS =     -1625.09905103
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.33729977 eV

  energy without entropy =     -253.33161373  energy(sigma->0) =     -253.33445675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.9538: real time      1.9640
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.9541: real time     46.2978
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4354: real time      4.4640
    MIXING:  cpu time      0.2714: real time      0.2728
    --------------------------------------------
      LOOP:  cpu time     52.6211: real time     53.0050

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5947721E+01  (-0.2284269E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6207937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.293132      0.000000     -1.085111 electrons x Angstroem
 Tr[quadrupol]     -1393.745939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.452940 eV
 added-field ion interaction         26.085738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32136E+01    rms(broyden)= 0.32136E+01
  rms(prec ) = 0.44869E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4483
  2.3740  2.3740  2.1526  1.7084  1.7084  1.1704  1.1704  0.8107  0.6920  0.6407
  0.6407  0.3163  0.2510  0.1921  0.1921  0.1814  0.1814  0.1816  0.1550  0.1550
  0.1148  0.1491  0.0880  0.0880  0.1090  0.0966  0.0966  0.0532  0.0532  0.0506
  0.0479  0.0479  0.0280  0.0280  0.0230  0.0230  0.0161  0.0161  0.0013  0.0013
  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.07733033
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.25878213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19485758
  PAW double counting   =     10805.47503778   -10830.33781333
  entropy T*S    EENTRO =        -0.00321747
  eigenvalues    EBANDS =     -1630.49684424
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -259.28502069 eV

  energy without entropy =     -259.28180322  energy(sigma->0) =     -259.28341195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.9531: real time      1.9649
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     49.5361: real time     49.8928
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4298: real time      4.4583
    MIXING:  cpu time      0.2800: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time     56.2059: real time     56.6043

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1661078E+01  (-0.1237674E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6223787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.269491      0.000000     -1.073924 electrons x Angstroem
 Tr[quadrupol]     -1392.605893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443649 eV
 added-field ion interaction         25.816804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32116E+01    rms(broyden)= 0.32116E+01
  rms(prec ) = 0.44785E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4414
  2.3732  2.3732  2.1493  1.7093  1.7093  1.1740  1.1740  0.8107  0.6909  0.6400
  0.6400  0.3317  0.2363  0.1919  0.1919  0.1769  0.1769  0.1712  0.1699  0.1699
  0.1196  0.1220  0.1220  0.1160  0.1160  0.1111  0.0956  0.0956  0.0463  0.0463
  0.0513  0.0513  0.0388  0.0297  0.0297  0.0226  0.0226  0.0174  0.0174  0.0018
  0.0020  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.81768785
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.61888366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19196403
  PAW double counting   =     10805.50117265   -10830.36464197
  entropy T*S    EENTRO =        -0.00280262
  eigenvalues    EBANDS =     -1629.21284970
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.62394261 eV

  energy without entropy =     -257.62113999  energy(sigma->0) =     -257.62254130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.9562: real time      1.9675
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     48.3134: real time     48.6834
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5256: real time      4.5542
    MIXING:  cpu time      0.2945: real time      0.2963
    --------------------------------------------
      LOOP:  cpu time     55.0964: real time     55.5081

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.7434734E+01  (-0.4808769E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7729095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.152312      0.000000     -1.018475 electrons x Angstroem
 Tr[quadrupol]     -1385.644171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.399018 eV
 added-field ion interaction         24.483826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27436E+01    rms(broyden)= 0.27436E+01
  rms(prec ) = 0.37881E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  2.4653  2.3123  2.1302  1.7086  1.7086  1.1744  1.1744  0.8130  0.7060  0.6440
  0.6440  0.3407  0.2353  0.1857  0.1857  0.1758  0.1758  0.2021  0.2021  0.1447
  0.1770  0.1770  0.1111  0.1351  0.1351  0.1024  0.1024  0.0931  0.0931  0.0517
  0.0517  0.0406  0.0314  0.0314  0.0303  0.0303  0.0316  0.0231  0.0112  0.0095
  0.0095  0.0021  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.52934067
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.01713132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17801559
  PAW double counting   =     10805.48661703   -10830.35412484
  entropy T*S    EENTRO =        -0.00270873
  eigenvalues    EBANDS =     -1625.07362791
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.18920870 eV

  energy without entropy =     -250.18649997  energy(sigma->0) =     -250.18785434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.9556: real time      1.9654
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     51.3326: real time     51.7013
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      4.5141: real time      4.5404
    MIXING:  cpu time      0.2996: real time      0.3029
    --------------------------------------------
      LOOP:  cpu time     58.1085: real time     58.5167

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4964448E+00  (-0.3203479E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7824510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.143722      0.000000     -1.014410 electrons x Angstroem
 Tr[quadrupol]     -1385.152599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.395840 eV
 added-field ion interaction         24.386113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27150E+01    rms(broyden)= 0.27150E+01
  rms(prec ) = 0.37462E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  2.4784  2.2048  2.2048  1.7203  1.7203  1.1580  1.1580  0.8026  0.7027  0.6429
  0.6429  0.3469  0.2292  0.2292  0.1782  0.1782  0.2071  0.2071  0.1663  0.1663
  0.1775  0.1775  0.0994  0.1348  0.1348  0.1063  0.1063  0.0904  0.0904  0.0860
  0.0526  0.0526  0.0439  0.0439  0.0356  0.0301  0.0301  0.0200  0.0060  0.0060
  0.0092  0.0073  0.0073  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.43480583
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.77356400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17684875
  PAW double counting   =     10805.46779756   -10830.33531579
  entropy T*S    EENTRO =        -0.00488495
  eigenvalues    EBANDS =     -1624.72286208
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -249.69276387 eV

  energy without entropy =     -249.68787892  energy(sigma->0) =     -249.69032139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.9585: real time      1.9686
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     58.4575: real time     58.9040
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5108: real time      4.5373
    MIXING:  cpu time      0.2821: real time      0.2839
    --------------------------------------------
      LOOP:  cpu time     65.2156: real time     65.7004

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1117420E-02  (-0.9668070E-04)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7826251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.143835      0.000000     -1.014464 electrons x Angstroem
 Tr[quadrupol]     -1385.132551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.395882 eV
 added-field ion interaction         24.387401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27150E+01    rms(broyden)= 0.27150E+01
  rms(prec ) = 0.37463E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4704
  2.4803  2.4074  2.0645  1.6801  1.6801  1.1674  1.1674  0.7997  0.7032  0.6585
  0.6585  0.3607  0.2336  0.1888  0.1888  0.1891  0.1891  0.2065  0.2065  0.1392
  0.1831  0.1831  0.1307  0.1307  0.1304  0.1199  0.0965  0.0965  0.0508  0.0508
  0.0411  0.0411  0.0515  0.0515  0.0262  0.0262  0.0245  0.0097  0.0017  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.43605182
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.76776446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17680979
  PAW double counting   =     10805.48368632   -10830.35121980
  entropy T*S    EENTRO =        -0.00485108
  eigenvalues    EBANDS =     -1624.73100467
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -249.69388129 eV

  energy without entropy =     -249.68903020  energy(sigma->0) =     -249.69145574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.9551: real time      1.9664
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     43.7748: real time     44.1434
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5349: real time      4.5668
    MIXING:  cpu time      0.2692: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     50.5401: real time     50.9540

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1246266E+01  (-0.3368103E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7676809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.166917      0.000000     -1.025386 electrons x Angstroem
 Tr[quadrupol]     -1386.328446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.404452 eV
 added-field ion interaction         24.649967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27614E+01    rms(broyden)= 0.27614E+01
  rms(prec ) = 0.38114E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  2.4746  2.3978  2.0674  1.6737  1.6737  1.1689  1.1689  0.7996  0.7031  0.6565
  0.6565  0.3577  0.2371  0.1998  0.1998  0.1872  0.1872  0.2029  0.2029  0.2152
  0.1313  0.1822  0.1822  0.1163  0.1163  0.1350  0.1236  0.0946  0.0946  0.0503
  0.0503  0.0464  0.0464  0.0516  0.0516  0.0262  0.0262  0.0245  0.0100  0.0018
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.69004798
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.63076709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17937224
  PAW double counting   =     10805.53804702   -10830.40488692
  entropy T*S    EENTRO =        -0.00277177
  eigenvalues    EBANDS =     -1625.37359943
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.94014717 eV

  energy without entropy =     -250.93737540  energy(sigma->0) =     -250.93876128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.9518: real time      1.9661
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     47.1095: real time     47.4815
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5071: real time      4.5393
    MIXING:  cpu time      0.2828: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     53.8580: real time     54.2779

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4199357E+01  (-0.2674016E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6414810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.234200      0.000000     -1.057224 electrons x Angstroem
 Tr[quadrupol]     -1388.111656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429958 eV
 added-field ion interaction         25.415348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31546E+01    rms(broyden)= 0.31546E+01
  rms(prec ) = 0.43853E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4545
  2.3436  2.3436  2.1327  1.6607  1.6607  1.1679  1.1679  0.8020  0.7025  0.6394
  0.6394  0.3041  0.3041  0.2188  0.2188  0.2452  0.2452  0.1645  0.1725  0.1725
  0.1314  0.1958  0.1739  0.1739  0.1327  0.1327  0.1420  0.1158  0.0977  0.0977
  0.0743  0.0743  0.0498  0.0498  0.0258  0.0258  0.0267  0.0267  0.0249  0.0094
  0.0013  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.42992183
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81111.63378225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18276470
  PAW double counting   =     10805.63600378   -10830.50167823
  entropy T*S    EENTRO =        -0.00655079
  eigenvalues    EBANDS =     -1629.31059427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.13950443 eV

  energy without entropy =     -255.13295364  energy(sigma->0) =     -255.13622904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.9551: real time      1.9661
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     48.9275: real time     49.2938
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4918: real time      4.5208
    MIXING:  cpu time      0.2888: real time      0.2901
    --------------------------------------------
      LOOP:  cpu time     55.6708: real time     56.0786

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3386660E+01  (-0.1303638E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7477394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.190766      0.000000     -1.036672 electrons x Angstroem
 Tr[quadrupol]     -1382.655660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.413404 eV
 added-field ion interaction         24.921264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28180E+01    rms(broyden)= 0.28180E+01
  rms(prec ) = 0.38997E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  2.3079  2.2020  2.2020  1.6681  1.6681  1.1614  1.1614  0.7864  0.7078  0.6062
  0.6062  0.4194  0.4194  0.2710  0.2710  0.2154  0.1855  0.1855  0.1596  0.1596
  0.1374  0.2152  0.1665  0.1665  0.1752  0.1752  0.0844  0.0844  0.1361  0.1361
  0.1063  0.0934  0.0934  0.0469  0.0469  0.0267  0.0267  0.0245  0.0162  0.0162
  0.0054  0.0017  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.95239243
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.64423580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17401195
  PAW double counting   =     10805.08812948   -10829.95655771
  entropy T*S    EENTRO =        -0.00551058
  eigenvalues    EBANDS =     -1629.42548467
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -251.75284410 eV

  energy without entropy =     -251.74733353  energy(sigma->0) =     -251.75008881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.9531: real time      1.9637
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.8776: real time     50.2580
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4361: real time      4.4677
    MIXING:  cpu time      0.3075: real time      0.3093
    --------------------------------------------
      LOOP:  cpu time     56.5812: real time     57.0056

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.5336269E+01  (-0.6607116E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9554624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.086234      0.000000     -0.987207 electrons x Angstroem
 Tr[quadrupol]     -1378.724460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.374894 eV
 added-field ion interaction         23.732150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21361E+01    rms(broyden)= 0.21361E+01
  rms(prec ) = 0.28991E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  2.3115  2.2015  2.2015  1.6693  1.6693  1.1613  1.1613  0.7869  0.7063  0.6082
  0.6082  0.4214  0.4214  0.2701  0.2701  0.2184  0.1830  0.1830  0.1627  0.1627
  0.1581  0.2136  0.1720  0.1720  0.1710  0.1710  0.1525  0.1351  0.1221  0.0908
  0.0908  0.0492  0.0492  0.0530  0.0530  0.0258  0.0258  0.0250  0.0250  0.0237
  0.0124  0.0058  0.0013  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.80178899
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.05691518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16946939
  PAW double counting   =     10804.89309423   -10829.76396170
  entropy T*S    EENTRO =        -0.01107547
  eigenvalues    EBANDS =     -1625.51338570
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -246.41657463 eV

  energy without entropy =     -246.40549917  energy(sigma->0) =     -246.41103690


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.9516: real time      1.9638
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     52.7784: real time     53.2229
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3954: real time      4.4335
    MIXING:  cpu time      0.2801: real time      0.2815
    --------------------------------------------
      LOOP:  cpu time     59.4121: real time     59.9082

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9625596E+00  (-0.2540548E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9974715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.061010      0.000000     -0.975271 electrons x Angstroem
 Tr[quadrupol]     -1377.817075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.365883 eV
 added-field ion interaction         23.445215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19921E+01    rms(broyden)= 0.19921E+01
  rms(prec ) = 0.26819E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4725
  2.3003  2.2008  2.2008  1.6693  1.6693  1.1363  1.1363  0.7654  0.6833  0.6103
  0.6103  0.4107  0.4107  0.2723  0.2723  0.1850  0.1850  0.1926  0.1523  0.1523
  0.2075  0.1552  0.1552  0.1765  0.1765  0.1364  0.1449  0.1339  0.0893  0.0676
  0.0676  0.0567  0.0261  0.0261  0.0176  0.0176  0.0130  0.0130  0.0042  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.52386390
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.67654987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16760081
  PAW double counting   =     10804.88114657   -10829.75233542
  entropy T*S    EENTRO =        -0.01169727
  eigenvalues    EBANDS =     -1624.65045458
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.45401506 eV

  energy without entropy =     -245.44231779  energy(sigma->0) =     -245.44816643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.9547: real time      1.9655
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.8904: real time     48.4566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4008: real time      4.4265
    MIXING:  cpu time      0.2756: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     54.5276: real time     55.1324

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1440256E+01  (-0.4900438E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.0499729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.016794      0.000000     -0.954348 electrons x Angstroem
 Tr[quadrupol]     -1376.811568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.350353 eV
 added-field ion interaction         22.942228 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18577E+01    rms(broyden)= 0.18577E+01
  rms(prec ) = 0.24551E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4685
  2.2787  2.2787  2.2587  1.6574  1.6574  1.1405  1.1405  0.7600  0.6897  0.6118
  0.6118  0.4015  0.4015  0.2670  0.2670  0.2134  0.1847  0.1847  0.1669  0.1619
  0.1619  0.2120  0.1451  0.1451  0.1833  0.1635  0.1635  0.1046  0.1046  0.1290
  0.0843  0.0777  0.0777  0.0238  0.0238  0.0274  0.0274  0.0091  0.0091  0.0009
  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.03640775
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.23575529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16711760
  PAW double counting   =     10805.03123868   -10829.90297958
  entropy T*S    EENTRO =        -0.00026179
  eigenvalues    EBANDS =     -1623.17393757
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -244.01375939 eV

  energy without entropy =     -244.01349760  energy(sigma->0) =     -244.01362849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.9572: real time      1.9712
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     51.3329: real time     51.7094
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.5450: real time      4.5735
    MIXING:  cpu time      0.2802: real time      0.2822
    --------------------------------------------
      LOOP:  cpu time     58.1225: real time     58.5436

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1327552E+01  (-0.8258264E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.0853250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.975977      0.000000     -0.935033 electrons x Angstroem
 Tr[quadrupol]     -1375.360655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.336315 eV
 added-field ion interaction         22.477907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16986E+01    rms(broyden)= 0.16986E+01
  rms(prec ) = 0.22515E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4597
  2.2786  2.2786  2.2560  1.6651  1.6651  1.1373  1.1373  0.7620  0.6912  0.6265
  0.6265  0.3790  0.3790  0.2736  0.2736  0.2379  0.1885  0.1885  0.1597  0.1592
  0.1592  0.2100  0.2100  0.1738  0.1738  0.1443  0.1443  0.1052  0.1052  0.1280
  0.0843  0.0758  0.0758  0.0296  0.0296  0.0269  0.0269  0.0197  0.0085  0.0085
  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.58612463
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.48222797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16257211
  PAW double counting   =     10805.20996024   -10830.08239104
  entropy T*S    EENTRO =        -0.00780892
  eigenvalues    EBANDS =     -1622.13684758
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.68620772 eV

  energy without entropy =     -242.67839880  energy(sigma->0) =     -242.68230326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.9570: real time      1.9675
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     45.3497: real time     45.6778
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4371: real time      4.4647
    MIXING:  cpu time      0.2967: real time      0.2980
    --------------------------------------------
      LOOP:  cpu time     52.0471: real time     52.4145

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.7721431E+00  (-0.1883927E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.0499221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.999023      0.000000     -0.945939 electrons x Angstroem
 Tr[quadrupol]     -1376.169474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.344206 eV
 added-field ion interaction         22.740069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18464E+01    rms(broyden)= 0.18464E+01
  rms(prec ) = 0.24431E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4565
  2.2775  2.2775  2.2715  1.6727  1.6727  1.1314  1.1314  0.7590  0.6923  0.6079
  0.6079  0.3959  0.3959  0.3027  0.3027  0.2554  0.1856  0.1856  0.1835  0.1835
  0.2169  0.1810  0.1810  0.1726  0.1726  0.1429  0.1429  0.1200  0.1200  0.1055
  0.1055  0.1249  0.0811  0.0811  0.0623  0.0249  0.0249  0.0272  0.0272  0.0108
  0.0108  0.0011  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.84039658
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.64041423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16183956
  PAW double counting   =     10805.34086811   -10830.21241769
  entropy T*S    EENTRO =        -0.00200996
  eigenvalues    EBANDS =     -1623.01102402
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.45835085 eV

  energy without entropy =     -243.45634089  energy(sigma->0) =     -243.45734587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.9567: real time      1.9675
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     46.2494: real time     46.5817
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.4003: real time      4.4269
    MIXING:  cpu time      0.2988: real time      0.3021
    --------------------------------------------
      LOOP:  cpu time     52.9122: real time     53.2851

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2103935E+01  (-0.8212596E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9967470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.069426      0.000000     -0.979253 electrons x Angstroem
 Tr[quadrupol]     -1374.542267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.368878 eV
 added-field ion interaction         23.540946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19899E+01    rms(broyden)= 0.19899E+01
  rms(prec ) = 0.26784E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4544
  2.2842  2.2842  2.2748  1.6783  1.6783  1.1342  1.1342  0.7586  0.6881  0.6022
  0.6022  0.4002  0.4002  0.2580  0.2508  0.2508  0.2851  0.2851  0.1810  0.1810
  0.1664  0.1664  0.1368  0.2123  0.2123  0.2167  0.1579  0.1579  0.1821  0.1027
  0.1265  0.1265  0.1051  0.0603  0.0603  0.0457  0.0457  0.0274  0.0274  0.0252
  0.0096  0.0096  0.0010  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.61660118
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.63227342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15993697
  PAW double counting   =     10804.74665365   -10829.61769538
  entropy T*S    EENTRO =        -0.01121914
  eigenvalues    EBANDS =     -1627.88870040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.56228574 eV

  energy without entropy =     -245.55106661  energy(sigma->0) =     -245.55667617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.9538: real time      1.9656
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     47.1234: real time     47.4681
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3893: real time      4.4211
    MIXING:  cpu time      0.2837: real time      0.2854
    --------------------------------------------
      LOOP:  cpu time     53.7570: real time     54.1471

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.4039677E+00  (-0.1276718E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.0057242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.057431      0.000000     -0.973578 electrons x Angstroem
 Tr[quadrupol]     -1375.036327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.364614 eV
 added-field ion interaction         23.404502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19683E+01    rms(broyden)= 0.19683E+01
  rms(prec ) = 0.26372E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4198
  2.3887  1.9573  1.9573  1.4259  1.3221  1.3221  0.6548  0.5393  0.5393  0.5224
  0.5224  0.2376  0.2376  0.2137  0.2137  0.2738  0.2738  0.2642  0.2642  0.1367
  0.1367  0.1841  0.1841  0.1687  0.1353  0.1353  0.1220  0.0675  0.0675  0.0674
  0.0524  0.0524  0.0299  0.0299  0.0322  0.0242  0.0242  0.0069  0.0014  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.48442066
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.59696323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15722777
  PAW double counting   =     10805.03093083   -10829.90106403
  entropy T*S    EENTRO =        -0.01120733
  eigenvalues    EBANDS =     -1627.38607352
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.15831805 eV

  energy without entropy =     -245.14711072  energy(sigma->0) =     -245.15271438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.9743: real time      1.9883
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     46.8456: real time     47.1987
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.7486: real time      4.7766
    MIXING:  cpu time      0.3230: real time      0.3251
    --------------------------------------------
      LOOP:  cpu time     53.8996: real time     54.2969

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.5275903E+01  (-0.1097167E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.2187799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.868854      0.000000     -0.884343 electrons x Angstroem
 Tr[quadrupol]     -1370.522517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300838 eV
 added-field ion interaction         21.259323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11955E+01    rms(broyden)= 0.11955E+01
  rms(prec ) = 0.15697E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4173
  2.3919  1.9809  1.9809  1.4522  1.3201  1.3201  0.6477  0.5067  0.5067  0.4995
  0.4995  0.3704  0.3704  0.2152  0.2782  0.2782  0.2575  0.2575  0.1532  0.1401
  0.1401  0.1193  0.1193  0.1844  0.1844  0.1653  0.1277  0.1277  0.1220  0.0815
  0.0555  0.0555  0.0475  0.0475  0.0238  0.0238  0.0227  0.0227  0.0058  0.0029
  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.40301748
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.62926384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11903338
  PAW double counting   =     10803.50838601   -10828.38608945
  entropy T*S    EENTRO =        -0.00384434
  eigenvalues    EBANDS =     -1619.95806461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.88241457 eV

  energy without entropy =     -239.87857023  energy(sigma->0) =     -239.88049240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      2.0092: real time      2.0255
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.0289: real time     48.3723
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4411: real time      4.4663
    MIXING:  cpu time      0.2848: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     54.7704: real time     55.1589

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1120048E+01  (-0.2935693E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3390139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.824682      0.000000     -0.863441 electrons x Angstroem
 Tr[quadrupol]     -1362.163178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.286785 eV
 added-field ion interaction         20.756843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81307E+00    rms(broyden)= 0.81307E+00
  rms(prec ) = 0.10346E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  2.3924  1.9849  1.9849  1.4456  1.3198  1.3198  0.6523  0.5630  0.5630  0.5393
  0.5393  0.3884  0.2731  0.2731  0.2827  0.2827  0.2703  0.2703  0.1876  0.1663
  0.1663  0.1817  0.1817  0.1196  0.1196  0.1119  0.1119  0.1584  0.1213  0.0943
  0.0943  0.0381  0.0381  0.0343  0.0290  0.0290  0.0256  0.0256  0.0258  0.0115
  0.0014  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.91459036
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.55708913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10195024
  PAW double counting   =     10802.54501333   -10827.42792298
  entropy T*S    EENTRO =        -0.00891156
  eigenvalues    EBANDS =     -1625.39440806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.76236700 eV

  energy without entropy =     -238.75345543  energy(sigma->0) =     -238.75791122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.9849: real time      1.9957
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     44.7515: real time     45.0864
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4855: real time      4.5139
    MIXING:  cpu time      0.2877: real time      0.2897
    --------------------------------------------
      LOOP:  cpu time     51.5163: real time     51.8923

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1662542E+00  (-0.3176680E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3233138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.846582      0.000000     -0.873804 electrons x Angstroem
 Tr[quadrupol]     -1358.601395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293711 eV
 added-field ion interaction         21.005971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82712E+00    rms(broyden)= 0.82712E+00
  rms(prec ) = 0.10684E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4221
  2.3894  1.9921  1.9921  1.4671  1.3151  1.3151  0.6600  0.5818  0.5818  0.5384
  0.5384  0.4575  0.3756  0.3756  0.3257  0.2855  0.2855  0.1956  0.2539  0.2162
  0.2162  0.1460  0.1460  0.1869  0.1869  0.1476  0.1476  0.0994  0.0994  0.1296
  0.1169  0.0819  0.0819  0.0435  0.0435  0.0286  0.0270  0.0270  0.0200  0.0200
  0.0003  0.0049  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.15679311
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.37335554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08599870
  PAW double counting   =     10803.26091991   -10828.14869127
  entropy T*S    EENTRO =        -0.01050233
  eigenvalues    EBANDS =     -1627.96419454
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.92862115 eV

  energy without entropy =     -238.91811883  energy(sigma->0) =     -238.92336999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.9805: real time      1.9928
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     56.6629: real time     57.0711
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4863: real time      4.5164
    MIXING:  cpu time      0.3049: real time      0.3069
    --------------------------------------------
      LOOP:  cpu time     63.4410: real time     63.8936

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1366156E+00  (-0.1221999E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3145622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.857400      0.000000     -0.878923 electrons x Angstroem
 Tr[quadrupol]     -1358.401222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.297162 eV
 added-field ion interaction         21.129026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85633E+00    rms(broyden)= 0.85633E+00
  rms(prec ) = 0.11097E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4216
  2.4002  1.9952  1.9952  1.5411  1.3322  1.3322  0.6665  0.6321  0.6321  0.5415
  0.5415  0.5061  0.3535  0.3535  0.3822  0.2183  0.2188  0.2188  0.2358  0.2358
  0.2169  0.2169  0.1991  0.1991  0.1472  0.1472  0.1837  0.1536  0.0849  0.0849
  0.1116  0.1199  0.0782  0.0782  0.0379  0.0379  0.0271  0.0271  0.0197  0.0197
  0.0154  0.0047  0.0047  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.27639671
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.18839700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08572395
  PAW double counting   =     10803.26692503   -10828.15477713
  entropy T*S    EENTRO =        -0.01237259
  eigenvalues    EBANDS =     -1628.40314650
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.06523673 eV

  energy without entropy =     -239.05286414  energy(sigma->0) =     -239.05905043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.9831: real time      1.9941
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     47.4230: real time     47.7794
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3388: real time      4.3702
    MIXING:  cpu time      0.2814: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     54.0330: real time     54.4333

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1557524E+01  (-0.1777279E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5249821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.591485      0.000000     -0.753091 electrons x Angstroem
 Tr[quadrupol]     -1339.721493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218166 eV
 added-field ion interaction         18.104083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71033E-01    rms(broyden)= 0.70974E-01
  rms(prec ) = 0.83306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3701
  2.3138  1.7016  1.7016  1.2188  1.2188  0.9182  0.5844  0.5844  0.4225  0.3797
  0.3797  0.2296  0.2296  0.2145  0.2145  0.2553  0.2553  0.2272  0.2272  0.1745
  0.1624  0.1624  0.1530  0.1530  0.1068  0.1068  0.1198  0.0595  0.0595  0.0338
  0.0349  0.0349  0.0231  0.0231  0.0305  0.0305  0.0260  0.0260  0.0079  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.33044978
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81075.77969681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04491643
  PAW double counting   =     10801.15577336   -10826.04694249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1640.27662355
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50771248 eV

  energy without entropy =     -237.50771248  energy(sigma->0) =     -237.50771248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9847
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     47.3883: real time     47.7700
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4854: real time      4.5199
    MIXING:  cpu time      0.2741: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     54.1285: real time     54.5577

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2009756E+01  (-0.2041447E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2381525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.840788      0.000000     -0.871062 electrons x Angstroem
 Tr[quadrupol]     -1370.220377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.291870 eV
 added-field ion interaction         20.940058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10482E+01    rms(broyden)= 0.10482E+01
  rms(prec ) = 0.14058E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3690
  2.3319  1.6957  1.6957  1.2237  1.2237  0.9122  0.5823  0.5823  0.4448  0.4448
  0.4291  0.2168  0.2056  0.2056  0.2604  0.2604  0.2047  0.2047  0.1616  0.1616
  0.2214  0.1937  0.1937  0.1703  0.1703  0.1243  0.1076  0.1076  0.0396  0.0396
  0.0488  0.0488  0.0433  0.0433  0.0307  0.0291  0.0291  0.0175  0.0175  0.0012
  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.09272032
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.55482119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05892594
  PAW double counting   =     10799.89192575   -10824.76680580
  entropy T*S    EENTRO =        -0.00802195
  eigenvalues    EBANDS =     -1621.29580254
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.51746868 eV

  energy without entropy =     -239.50944672  energy(sigma->0) =     -239.51345770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.9744: real time      1.9885
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     46.6394: real time     46.9996
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.5307: real time      4.5597
    MIXING:  cpu time      0.2796: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time     53.4314: real time     53.8364

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4724370E+00  (-0.2744343E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        3.2148620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.865510      0.000000     -0.882760 electrons x Angstroem
 Tr[quadrupol]     -1369.251882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299763 eV
 added-field ion interaction         21.221280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11309E+01    rms(broyden)= 0.11309E+01
  rms(prec ) = 0.15194E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3693
  2.3651  1.6403  1.6403  1.2252  1.2252  0.9151  0.5698  0.5698  0.3952  0.3952
  0.3762  0.3762  0.3515  0.3359  0.3359  0.2109  0.1453  0.1453  0.1833  0.1833
  0.2036  0.2036  0.2023  0.2023  0.1765  0.1337  0.1337  0.1048  0.1048  0.1193
  0.0574  0.0574  0.0397  0.0386  0.0386  0.0259  0.0259  0.0222  0.0222  0.0007
  0.0066  0.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.36605026
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.85738432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05235694
  PAW double counting   =     10798.84438242   -10823.71866549
  entropy T*S    EENTRO =        -0.00363540
  eigenvalues    EBANDS =     -1623.73742087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.98990566 eV

  energy without entropy =     -239.98627026  energy(sigma->0) =     -239.98808796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.9739: real time      1.9841
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.7113: real time     48.0691
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4846: real time      4.5127
    MIXING:  cpu time      0.2972: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     54.4731: real time     54.8706

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1045920E+01  (-0.9146133E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3221810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.809159      0.000000     -0.856095 electrons x Angstroem
 Tr[quadrupol]     -1368.110401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281927 eV
 added-field ion interaction         20.580256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78869E+00    rms(broyden)= 0.78869E+00
  rms(prec ) = 0.10395E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3764
  2.3295  1.6500  1.6500  1.2303  1.2303  0.9042  0.6098  0.6098  0.5448  0.5448
  0.3344  0.3344  0.3038  0.3706  0.3706  0.3411  0.2244  0.2268  0.2268  0.1396
  0.1396  0.2048  0.2048  0.1918  0.1918  0.1749  0.1508  0.1508  0.1152  0.1194
  0.0611  0.0611  0.0309  0.0309  0.0325  0.0325  0.0321  0.0236  0.0236  0.0151
  0.0151  0.0004  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.74286266
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.38293494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05054451
  PAW double counting   =     10799.03941659   -10823.91444359
  entropy T*S    EENTRO =        -0.01095985
  eigenvalues    EBANDS =     -1622.53288234
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.94398615 eV

  energy without entropy =     -238.93302630  energy(sigma->0) =     -238.93850623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.9662: real time      1.9763
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.8831: real time     47.2303
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4505: real time      4.4789
    MIXING:  cpu time      0.3028: real time      0.3043
    --------------------------------------------
      LOOP:  cpu time     53.6095: real time     53.9968

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2090270E+00  (-0.5789601E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3227955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.802516      0.000000     -0.852952 electrons x Angstroem
 Tr[quadrupol]     -1365.204942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279860 eV
 added-field ion interaction         20.504692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78332E+00    rms(broyden)= 0.78332E+00
  rms(prec ) = 0.10333E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3844
  2.3162  1.6851  1.6851  1.2253  1.2253  0.9175  0.6676  0.6676  0.5709  0.5709
  0.3984  0.3036  0.3036  0.4419  0.2966  0.2840  0.2840  0.3426  0.3426  0.1630
  0.1630  0.1422  0.2141  0.2141  0.1633  0.1633  0.1794  0.1794  0.1470  0.1470
  0.1195  0.0610  0.0610  0.0452  0.0452  0.0396  0.0245  0.0266  0.0234  0.0234
  0.0165  0.0165  0.0021  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.66936430
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.08597929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05140976
  PAW double counting   =     10798.82691716   -10823.70421102
  entropy T*S    EENTRO =        -0.01077228
  eigenvalues    EBANDS =     -1625.54609863
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.73495919 eV

  energy without entropy =     -238.72418692  energy(sigma->0) =     -238.72957305


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9785
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     50.7450: real time     51.1259
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4356: real time      4.4604
    MIXING:  cpu time      0.2859: real time      0.2872
    --------------------------------------------
      LOOP:  cpu time     57.4376: real time     57.8586

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.6066247E-02  (-0.1759685E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3230306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.802019      0.000000     -0.852716 electrons x Angstroem
 Tr[quadrupol]     -1365.216822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279706 eV
 added-field ion interaction         20.499032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78264E+00    rms(broyden)= 0.78264E+00
  rms(prec ) = 0.10324E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2530
  1.1614  1.1614  0.8360  0.8360  0.5182  0.5269  0.3971  0.3106  0.3034  0.3034
  0.3623  0.3623  0.3486  0.2262  0.2262  0.1744  0.1698  0.1698  0.2011  0.2011
  0.1783  0.1783  0.1795  0.1181  0.1181  0.0822  0.0685  0.0685  0.0641  0.0641
  0.0516  0.0311  0.0214  0.0214  0.0205  0.0205  0.0132  0.0132  0.0076  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.66385912
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.09634741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05140013
  PAW double counting   =     10798.83036345   -10823.70763351
  entropy T*S    EENTRO =        -0.01083407
  eigenvalues    EBANDS =     -1625.52411147
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.72889295 eV

  energy without entropy =     -238.71805888  energy(sigma->0) =     -238.72347591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.9670: real time      1.9796
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.8883: real time     49.2942
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3548: real time      4.3829
    MIXING:  cpu time      0.2712: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time     55.4878: real time     55.9358

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1278740E+01  (-0.1099226E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5196701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.615413      0.000000     -0.764414 electrons x Angstroem
 Tr[quadrupol]     -1352.920465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224776 eV
 added-field ion interaction         18.376279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43702E-01    rms(broyden)= 0.43625E-01
  rms(prec ) = 0.51497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2865
  1.7017  1.7017  0.7822  0.7822  0.6529  0.6529  0.4359  0.4359  0.3872  0.3013
  0.3013  0.2976  0.3293  0.3293  0.2034  0.2034  0.1611  0.1570  0.1570  0.2075
  0.2075  0.1722  0.1722  0.1426  0.1426  0.1270  0.0878  0.0878  0.0930  0.0644
  0.0644  0.0469  0.0344  0.0229  0.0229  0.0211  0.0211  0.0164  0.0088  0.0088
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.59603558
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.37842901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04172726
  PAW double counting   =     10797.75492553   -10822.63954960
  entropy T*S    EENTRO =        -0.00227330
  eigenvalues    EBANDS =     -1630.88700026
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45015300 eV

  energy without entropy =     -237.44787970  energy(sigma->0) =     -237.44901635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.9629: real time      1.9748
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.6273: real time     45.9757
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3466: real time      4.3738
    MIXING:  cpu time      0.2833: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     52.2265: real time     52.6154

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1219891E-01  (-0.6304374E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5127349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.603044      0.000000     -0.758561 electrons x Angstroem
 Tr[quadrupol]     -1357.893978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221347 eV
 added-field ion interaction         18.235579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42876E-01    rms(broyden)= 0.42874E-01
  rms(prec ) = 0.51831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3079
  1.9793  1.6314  0.8436  0.8436  0.8309  0.6361  0.6361  0.4415  0.4415  0.3859
  0.3225  0.3225  0.2982  0.3231  0.3231  0.1952  0.1952  0.1643  0.1599  0.1599
  0.2316  0.1994  0.1709  0.1709  0.1513  0.1513  0.0861  0.0861  0.1248  0.0681
  0.0681  0.0759  0.0501  0.0466  0.0224  0.0224  0.0198  0.0198  0.0145  0.0088
  0.0088  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.45876463
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81088.70985426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05027963
  PAW double counting   =     10797.03607603   -10821.92017094
  entropy T*S    EENTRO =        -0.00408511
  eigenvalues    EBANDS =     -1627.41337488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43795409 eV

  energy without entropy =     -237.43386898  energy(sigma->0) =     -237.43591154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.9648: real time      1.9752
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     50.1192: real time     50.5063
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3640: real time      4.3901
    MIXING:  cpu time      0.2917: real time      0.2931
    --------------------------------------------
      LOOP:  cpu time     56.7466: real time     57.1717

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1452025E-01  (-0.4421610E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5257823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.561491      0.000000     -0.738898 electrons x Angstroem
 Tr[quadrupol]     -1362.753192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210020 eV
 added-field ion interaction         17.762884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57775E-01    rms(broyden)= 0.57774E-01
  rms(prec ) = 0.69967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3272
  2.1310  1.3100  1.3100  0.8491  0.8491  0.8085  0.8085  0.4622  0.4622  0.4507
  0.4507  0.3037  0.3037  0.2852  0.3121  0.2992  0.1961  0.1961  0.2476  0.1623
  0.1623  0.2205  0.1251  0.1605  0.1605  0.1559  0.1559  0.1049  0.1049  0.1196
  0.0727  0.0699  0.0699  0.0286  0.0286  0.0291  0.0291  0.0214  0.0214  0.0123
  0.0123  0.0048  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.99739628
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.89166507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06121737
  PAW double counting   =     10795.87462232   -10820.75830790
  entropy T*S    EENTRO =        -0.00017234
  eigenvalues    EBANDS =     -1623.77093531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42343384 eV

  energy without entropy =     -237.42326151  energy(sigma->0) =     -237.42334767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.9612: real time      1.9715
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.0496: real time     48.4011
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3487: real time      4.3755
    MIXING:  cpu time      0.3071: real time      0.3086
    --------------------------------------------
      LOOP:  cpu time     54.6731: real time     55.0632

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6997327E-02  (-0.3373281E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5254912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.547414      0.000000     -0.732237 electrons x Angstroem
 Tr[quadrupol]     -1365.513193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206251 eV
 added-field ion interaction         17.602756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57971E-01    rms(broyden)= 0.57971E-01
  rms(prec ) = 0.70071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3611
  2.0694  2.0694  1.2530  1.2530  0.8475  0.8475  0.8175  0.6162  0.6162  0.4466
  0.4466  0.3937  0.3099  0.3099  0.2665  0.3135  0.3031  0.2082  0.2082  0.2699
  0.1818  0.1482  0.1482  0.1930  0.1674  0.1674  0.1549  0.1549  0.0914  0.0914
  0.1212  0.0675  0.0675  0.0667  0.0515  0.0373  0.0213  0.0213  0.0129  0.0129
  0.0223  0.0107  0.0107  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.84103826
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.48790202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06796652
  PAW double counting   =     10796.04140845   -10820.92534131
  entropy T*S    EENTRO =        -0.00002361
  eigenvalues    EBANDS =     -1622.01799360
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41643652 eV

  energy without entropy =     -237.41641290  energy(sigma->0) =     -237.41642471


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.9603: real time      1.9703
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.6621: real time     45.9902
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3635: real time      4.3900
    MIXING:  cpu time      0.2798: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     52.2730: real time     52.6397

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.8614817E-02  (-0.5550392E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5253596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.508371      0.000000     -0.713762 electrons x Angstroem
 Tr[quadrupol]     -1371.189360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195974 eV
 added-field ion interaction         17.158615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57492E-01    rms(broyden)= 0.57492E-01
  rms(prec ) = 0.69166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3980
  4.0505  1.5888  1.1019  1.1019  0.7809  0.7809  0.7388  0.7388  0.4104  0.4314
  0.4314  0.3228  0.3228  0.2900  0.2900  0.2613  0.1976  0.1976  0.1797  0.1797
  0.1778  0.1778  0.1447  0.1166  0.1166  0.1374  0.1374  0.1295  0.0945  0.0519
  0.0519  0.0374  0.0374  0.0251  0.0251  0.0186  0.0186  0.0188  0.0075  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.40717366
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.67778120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07985155
  PAW double counting   =     10796.94511207   -10821.82887698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.39771161
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40782170 eV

  energy without entropy =     -237.40782170  energy(sigma->0) =     -237.40782170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      1.9610: real time      1.9723
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     47.7250: real time     48.0605
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3527: real time      4.3784
    MIXING:  cpu time      0.2721: real time      0.2737
    --------------------------------------------
      LOOP:  cpu time     54.3169: real time     54.6909

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1211318E-01  (-0.1165670E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5244843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.479955      0.000000     -0.700315 electrons x Angstroem
 Tr[quadrupol]     -1376.739377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188660 eV
 added-field ion interaction         16.835362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56744E-01    rms(broyden)= 0.56744E-01
  rms(prec ) = 0.67891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  4.1891  1.5539  1.5539  0.9832  0.9832  0.7474  0.7474  0.7147  0.7147  0.4240
  0.3955  0.4055  0.4055  0.3004  0.3004  0.2602  0.2602  0.2356  0.2356  0.2493
  0.2493  0.2428  0.1834  0.1499  0.1499  0.1278  0.1278  0.1092  0.0722  0.0722
  0.0591  0.0591  0.0368  0.0368  0.0264  0.0264  0.0209  0.0163  0.0163  0.0076
  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.09123501
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.45636000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09034481
  PAW double counting   =     10797.56877316   -10822.45271146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1615.30140085
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39570852 eV

  energy without entropy =     -237.39570852  energy(sigma->0) =     -237.39570852


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      1.9636: real time      1.9733
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     48.3332: real time     48.6759
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3630: real time      4.3881
    MIXING:  cpu time      0.2776: real time      0.2794
    --------------------------------------------
      LOOP:  cpu time     54.9438: real time     55.3231

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1337674E-02  (-0.5950979E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5248845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455726      0.000000     -0.688850 electrons x Angstroem
 Tr[quadrupol]     -1379.536169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182533 eV
 added-field ion interaction         16.559746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56031E-01    rms(broyden)= 0.56031E-01
  rms(prec ) = 0.67059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4589
  4.2484  1.9569  1.4726  1.4726  0.9650  0.9650  0.7466  0.7466  0.7249  0.7249
  0.4066  0.4066  0.4078  0.4078  0.2958  0.2958  0.2456  0.2456  0.2219  0.2219
  0.2932  0.2617  0.2617  0.1995  0.1454  0.1454  0.1164  0.1164  0.1113  0.0939
  0.0497  0.0374  0.0442  0.0442  0.0413  0.0413  0.0280  0.0280  0.0154  0.0154
  0.0026  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82174535
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.83770685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09108754
  PAW double counting   =     10797.73446872   -10822.61717137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.65120505
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39437085 eV

  energy without entropy =     -237.39437085  energy(sigma->0) =     -237.39437085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      1.9654: real time      1.9761
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     50.7508: real time     51.1130
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3300: real time      4.3600
    MIXING:  cpu time      0.2970: real time      0.2985
    --------------------------------------------
      LOOP:  cpu time     57.3505: real time     57.7548

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1293397E-02  (-0.1734306E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5246891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443130      0.000000     -0.682890 electrons x Angstroem
 Tr[quadrupol]     -1381.042728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179388 eV
 added-field ion interaction         16.416461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55776E-01    rms(broyden)= 0.55776E-01
  rms(prec ) = 0.66697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4654
  4.3047  1.8917  1.4795  1.4795  1.0552  1.0552  0.7206  0.7206  0.6967  0.6967
  0.5365  0.4614  0.4392  0.3497  0.3497  0.3317  0.3317  0.2909  0.2909  0.2968
  0.2428  0.2428  0.2257  0.1894  0.1894  0.1966  0.1505  0.1505  0.1179  0.0894
  0.0610  0.0610  0.0558  0.0558  0.0398  0.0398  0.0336  0.0336  0.0164  0.0164
  0.0135  0.0093  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68160595
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.40166724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09452346
  PAW double counting   =     10798.10323344   -10822.98605483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.94912903
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39307745 eV

  energy without entropy =     -237.39307745  energy(sigma->0) =     -237.39307745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      1.9629: real time      1.9728
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     48.9578: real time     49.2883
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3343: real time      4.3597
    MIXING:  cpu time      0.2992: real time      0.3006
    --------------------------------------------
      LOOP:  cpu time     55.5607: real time     55.9278

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4015314E-02  (-0.1759707E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5248522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417806      0.000000     -0.670907 electrons x Angstroem
 Tr[quadrupol]     -1382.412010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173148 eV
 added-field ion interaction         16.128388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55634E-01    rms(broyden)= 0.55634E-01
  rms(prec ) = 0.66552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5286
  4.3692  2.5142  2.5142  1.4673  1.1960  1.1960  0.8190  0.8190  0.7504  0.7504
  0.6828  0.6828  0.4549  0.4549  0.3846  0.3846  0.3968  0.3968  0.2577  0.2577
  0.2265  0.2265  0.2857  0.2857  0.2076  0.2076  0.1398  0.1398  0.1146  0.1146
  0.1144  0.0794  0.0555  0.0555  0.0580  0.0580  0.0315  0.0315  0.0225  0.0177
  0.0144  0.0144  0.0047  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39977336
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.81896076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10017658
  PAW double counting   =     10798.60961524   -10823.49251912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.25958886
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39709276 eV

  energy without entropy =     -237.39709276  energy(sigma->0) =     -237.39709276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      1.9611: real time      1.9708
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.3249: real time     48.6725
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3376: real time      4.3678
    MIXING:  cpu time      0.2836: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     54.9136: real time     55.3036

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8597679E-02  (-0.7146289E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5249608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.379789      0.000000     -0.652917 electrons x Angstroem
 Tr[quadrupol]     -1383.425426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163987 eV
 added-field ion interaction         15.695925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55511E-01    rms(broyden)= 0.55511E-01
  rms(prec ) = 0.66549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5630
  4.4262  2.2851  2.2851  1.2874  1.2448  1.2448  0.6379  0.6379  0.7903  0.7903
  0.8099  0.7326  0.6951  0.6951  0.3043  0.3043  0.3431  0.3612  0.3612  0.2743
  0.2743  0.2396  0.1678  0.1678  0.1830  0.1830  0.1327  0.1161  0.1161  0.1001
  0.0628  0.0498  0.0443  0.0443  0.0364  0.0364  0.0343  0.0049  0.0047  0.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97647102
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.62001904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10931153
  PAW double counting   =     10799.06803135   -10823.95136526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.05253084
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40569044 eV

  energy without entropy =     -237.40569044  energy(sigma->0) =     -237.40569044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      1.9606: real time      1.9737
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.9284: real time     46.2749
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4164: real time      4.4468
    MIXING:  cpu time      0.2699: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time     52.5812: real time     52.9734

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2471302E+00  (-0.2464976E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4243463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.611428      0.000000     -0.762529 electrons x Angstroem
 Tr[quadrupol]     -1382.640163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223668 eV
 added-field ion interaction         18.330950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35928E+00    rms(broyden)= 0.35928E+00
  rms(prec ) = 0.47136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  4.3949  2.2835  2.2835  1.3283  1.3283  0.9681  0.9681  0.8034  0.8034  0.7355
  0.7355  0.6883  0.6261  0.6261  0.4352  0.2950  0.2950  0.3305  0.3216  0.3216
  0.2499  0.2186  0.2534  0.1672  0.1672  0.1840  0.1206  0.1161  0.1161  0.1458
  0.0899  0.0899  0.0875  0.0875  0.0419  0.0419  0.0230  0.0230  0.0179  0.0038
  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.55181409
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.63963785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10377778
  PAW double counting   =     10798.36929062   -10823.25207157
  entropy T*S    EENTRO =        -0.00809115
  eigenvalues    EBANDS =     -1610.84231332
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65282062 eV

  energy without entropy =     -237.64472946  energy(sigma->0) =     -237.64877504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      1.9663: real time      1.9767
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     48.3040: real time     48.6663
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4156: real time      4.4392
    MIXING:  cpu time      0.2846: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     54.9788: real time     55.3784

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5131119E-01  (-0.7316740E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4436543 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.598908      0.000000     -0.756604 electrons x Angstroem
 Tr[quadrupol]     -1384.008177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.220206 eV
 added-field ion interaction         18.188526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29366E+00    rms(broyden)= 0.29366E+00
  rms(prec ) = 0.38130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5592
  4.3829  2.3370  2.3370  1.2909  1.2909  0.9874  0.9874  0.7544  0.7544  0.8069
  0.8069  0.6768  0.6768  0.7147  0.4514  0.4514  0.3544  0.3133  0.3133  0.2950
  0.2950  0.2574  0.2574  0.2238  0.1902  0.1618  0.1821  0.1267  0.1267  0.1038
  0.1006  0.1006  0.1020  0.0518  0.0518  0.0445  0.0445  0.0273  0.0273  0.0146
  0.0146  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.41285229
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.11282796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11043410
  PAW double counting   =     10798.99090707   -10823.87408845
  entropy T*S    EENTRO =        -0.00834875
  eigenvalues    EBANDS =     -1610.18484853
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.60150942 eV

  energy without entropy =     -237.59316068  energy(sigma->0) =     -237.59733505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      1.9624: real time      1.9722
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.1932: real time     51.6060
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4094: real time      4.4363
    MIXING:  cpu time      0.2886: real time      0.2904
    --------------------------------------------
      LOOP:  cpu time     57.8598: real time     58.3109

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2159592E-01  (-0.1270135E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4512410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.600743      0.000000     -0.757473 electrons x Angstroem
 Tr[quadrupol]     -1382.339128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.220712 eV
 added-field ion interaction         18.209406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26741E+00    rms(broyden)= 0.26741E+00
  rms(prec ) = 0.34516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5815
  4.4752  2.2923  2.2923  1.3311  1.3311  0.9550  0.9550  1.0333  1.0333  0.8242
  0.8242  0.6651  0.6651  0.6135  0.6135  0.5658  0.5658  0.4553  0.4553  0.3479
  0.2905  0.2905  0.2538  0.2349  0.2109  0.1437  0.1437  0.1793  0.1319  0.1319
  0.1301  0.1301  0.1065  0.0519  0.0519  0.0532  0.0437  0.0437  0.0319  0.0319
  0.0129  0.0129  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.43322697
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.38692052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10572715
  PAW double counting   =     10798.98343319   -10823.86752325
  entropy T*S    EENTRO =        -0.00637120
  eigenvalues    EBANDS =     -1611.90589664
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57991350 eV

  energy without entropy =     -237.57354230  energy(sigma->0) =     -237.57672790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      1.9642: real time      1.9753
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.5625: real time     46.9037
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4031: real time      4.4388
    MIXING:  cpu time      0.3051: real time      0.3067
    --------------------------------------------
      LOOP:  cpu time     53.2412: real time     53.6308

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1950141E-02  (-0.9906538E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4514327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.606077      0.000000     -0.759997 electrons x Angstroem
 Tr[quadrupol]     -1381.067323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222185 eV
 added-field ion interaction         18.270082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26875E+00    rms(broyden)= 0.26875E+00
  rms(prec ) = 0.34613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5873
  4.4937  2.2971  2.2971  1.3618  1.3618  0.9927  0.9927  1.0623  1.0623  0.8179
  0.8179  0.6954  0.6954  0.6381  0.6381  0.5821  0.5821  0.4462  0.4462  0.4363
  0.4363  0.3016  0.3016  0.2773  0.2251  0.2355  0.1952  0.1388  0.1388  0.1423
  0.1291  0.1291  0.1236  0.0690  0.0587  0.0429  0.0429  0.0257  0.0257  0.0235
  0.0235  0.0141  0.0141  0.0090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49242907
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.89490382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10202944
  PAW double counting   =     10798.94951044   -10823.83440230
  entropy T*S    EENTRO =        -0.00625114
  eigenvalues    EBANDS =     -1613.45468611
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58186364 eV

  energy without entropy =     -237.57561250  energy(sigma->0) =     -237.57873807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      1.9605: real time      1.9721
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.8256: real time     47.1985
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4070: real time      4.4390
    MIXING:  cpu time      0.2787: real time      0.2803
    --------------------------------------------
      LOOP:  cpu time     53.4785: real time     53.8966

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8163258E-01  (-0.1075960E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4255845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.621460      0.000000     -0.767276 electrons x Angstroem
 Tr[quadrupol]     -1381.066449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226462 eV
 added-field ion interaction         18.445070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36425E+00    rms(broyden)= 0.36425E+00
  rms(prec ) = 0.47557E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6148
  4.1234  2.3623  2.3623  1.2552  1.2552  1.1812  1.1812  0.8890  0.8890  0.7801
  0.7801  0.6799  0.6799  0.6634  0.5328  0.5328  0.5302  0.5302  0.3992  0.3746
  0.3746  0.2821  0.2821  0.3015  0.2821  0.2166  0.1965  0.1404  0.1404  0.0922
  0.0742  0.0742  0.0539  0.0299  0.0299  0.0100  0.0077  0.0084  0.0084  0.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.66314071
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.62496492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10358505
  PAW double counting   =     10798.31086689   -10823.19569277
  entropy T*S    EENTRO =        -0.00774992
  eigenvalues    EBANDS =     -1612.97709207
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.66349622 eV

  energy without entropy =     -237.65574630  energy(sigma->0) =     -237.65962126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      1.9596: real time      1.9713
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     45.3386: real time     45.6606
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4053: real time      4.4312
    MIXING:  cpu time      0.2761: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time     51.9869: real time     52.3478

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2449455E+00  (-0.7461876E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5048325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.571238      0.000000     -0.743510 electrons x Angstroem
 Tr[quadrupol]     -1376.479143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212650 eV
 added-field ion interaction         17.873761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60890E-01    rms(broyden)= 0.60879E-01
  rms(prec ) = 0.75890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  4.1209  2.4720  2.4720  2.0155  1.6134  1.3842  1.2220  1.2220  0.9811  0.9811
  0.8150  0.8150  0.7254  0.7254  0.6612  0.6612  0.5484  0.4024  0.4122  0.4122
  0.3009  0.2590  0.2360  0.2360  0.2469  0.2469  0.1913  0.1749  0.1206  0.1206
  0.1126  0.1126  0.0706  0.0543  0.0302  0.0302  0.0165  0.0165  0.0130  0.0035
  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10564351
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.85902644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09090402
  PAW double counting   =     10797.38259165   -10822.26875258
  entropy T*S    EENTRO =        -0.00417415
  eigenvalues    EBANDS =     -1614.93014757
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41855076 eV

  energy without entropy =     -237.41437662  energy(sigma->0) =     -237.41646369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      1.9648: real time      1.9756
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.5209: real time     46.8832
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3517: real time      4.3813
    MIXING:  cpu time      0.2788: real time      0.2808
    --------------------------------------------
      LOOP:  cpu time     53.1227: real time     53.5274

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.2776717E-01  (-0.2467462E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5187685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.518534      0.000000     -0.718571 electrons x Angstroem
 Tr[quadrupol]     -1378.069929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198624 eV
 added-field ion interaction         17.274221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40736E-01    rms(broyden)= 0.40733E-01
  rms(prec ) = 0.47869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  4.0199  2.4376  2.4376  2.0750  2.0750  1.4269  1.1243  1.1243  1.0002  1.0002
  0.8005  0.8005  0.7539  0.7539  0.6469  0.6469  0.5506  0.5506  0.4704  0.4704
  0.4031  0.2563  0.2563  0.2468  0.2468  0.2878  0.2576  0.1645  0.1462  0.1462
  0.1776  0.1495  0.0804  0.0641  0.0641  0.0551  0.0158  0.0158  0.0150  0.0150
  0.0022  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.52012960
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.69947961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10536961
  PAW double counting   =     10797.98891755   -10822.87805236
  entropy T*S    EENTRO =        -0.00202318
  eigenvalues    EBANDS =     -1613.49005601
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39078359 eV

  energy without entropy =     -237.38876041  energy(sigma->0) =     -237.38977200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9762
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     47.7082: real time     48.0792
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3569: real time      4.3825
    MIXING:  cpu time      0.2978: real time      0.2992
    --------------------------------------------
      LOOP:  cpu time     54.3335: real time     54.7432

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1001507E-01  (-0.7229744E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5237899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476493      0.000000     -0.698677 electrons x Angstroem
 Tr[quadrupol]     -1379.831172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187778 eV
 added-field ion interaction         16.795980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52696E-01    rms(broyden)= 0.52695E-01
  rms(prec ) = 0.64468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  4.0785  2.4551  2.4551  2.1480  2.1480  0.7235  1.1182  1.1182  0.8377  0.8377
  0.9950  0.9950  0.7832  0.7832  0.7650  0.7650  0.6569  0.6435  0.6435  0.5091
  0.5091  0.4037  0.3226  0.3226  0.2141  0.2141  0.2806  0.2335  0.2335  0.1724
  0.1710  0.1380  0.1380  0.0913  0.0602  0.0602  0.0529  0.0156  0.0156  0.0144
  0.0025  0.0002  0.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.05273460
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.65735008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12750667
  PAW double counting   =     10798.67080429   -10823.56130952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1611.09759541
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40079866 eV

  energy without entropy =     -237.40079866  energy(sigma->0) =     -237.40079866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      1.9664: real time      1.9780
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.7070: real time     51.0765
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3622: real time      4.3879
    MIXING:  cpu time      0.2987: real time      0.3001
    --------------------------------------------
      LOOP:  cpu time     57.3406: real time     57.7488

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2197381E-02  (-0.4140794E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5236328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463136      0.000000     -0.692357 electrons x Angstroem
 Tr[quadrupol]     -1380.973920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184396 eV
 added-field ion interaction         16.644042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52288E-01    rms(broyden)= 0.52288E-01
  rms(prec ) = 0.64187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  4.1405  2.4547  2.4547  2.1578  2.1578  1.3687  1.3687  1.1016  1.1016  0.6149
  0.9967  0.9967  0.8380  0.8380  0.7631  0.7631  0.4239  0.6466  0.5980  0.5980
  0.5548  0.4241  0.4241  0.3728  0.3728  0.2890  0.2533  0.2056  0.1737  0.1883
  0.1883  0.1293  0.1293  0.1758  0.1109  0.0600  0.0600  0.0532  0.0217  0.0203
  0.0024  0.0057  0.0057  0.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.90417862
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.17269958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13646667
  PAW double counting   =     10798.70220641   -10823.59257641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1609.44498256
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40299604 eV

  energy without entropy =     -237.40299604  energy(sigma->0) =     -237.40299604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      1.9683: real time      1.9780
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     46.2529: real time     46.5659
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3519: real time      4.3825
    MIXING:  cpu time      0.2857: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     52.8658: real time     53.2209

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8118000E-03  (-0.4968817E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5236078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468354      0.000000     -0.694826 electrons x Angstroem
 Tr[quadrupol]     -1380.380701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185714 eV
 added-field ion interaction         16.703401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52682E-01    rms(broyden)= 0.52682E-01
  rms(prec ) = 0.64504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  4.1773  2.9450  2.9450  2.2088  2.2088  1.6577  1.1328  1.1328  0.9819  0.9819
  0.8904  0.8904  0.8014  0.8014  0.7648  0.7648  0.6161  0.6161  0.6610  0.3889
  0.3889  0.3939  0.3362  0.3011  0.3011  0.2443  0.1883  0.2098  0.2098  0.0920
  0.1175  0.0779  0.0779  0.0287  0.0287  0.0051  0.0026  0.0026  0.0135  0.0135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96221984
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.31545649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13298449
  PAW double counting   =     10798.78516668   -10823.67544593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1610.35606364
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40218424 eV

  energy without entropy =     -237.40218424  energy(sigma->0) =     -237.40218424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      1.9567: real time      1.9704
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     48.3351: real time     48.6691
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3384: real time      4.3636
    MIXING:  cpu time      0.2696: real time      0.2714
    --------------------------------------------
      LOOP:  cpu time     54.9060: real time     55.2807

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1503431E-01  (-0.7204472E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5253249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.267406      0.000000     -0.599737 electrons x Angstroem
 Tr[quadrupol]     -1391.737432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138361 eV
 added-field ion interaction         14.417499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52432E-01    rms(broyden)= 0.52432E-01
  rms(prec ) = 0.63668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  4.1788  2.9153  2.9153  2.2555  2.2555  2.1368  1.2063  1.2063  1.0677  1.0677
  0.8595  0.8595  0.9341  0.7818  0.7818  0.7918  0.7918  0.6134  0.6134  0.6598
  0.3977  0.3977  0.3646  0.3443  0.3034  0.3034  0.2389  0.2065  0.2065  0.1807
  0.1335  0.0725  0.0661  0.0661  0.0350  0.0350  0.0117  0.0117  0.0083  0.0021
  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.72367099
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.47072222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17446261
  PAW double counting   =     10801.96191049   -10826.85095357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1605.01999764
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41721854 eV

  energy without entropy =     -237.41721854  energy(sigma->0) =     -237.41721854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      1.9666: real time      1.9760
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     47.7291: real time     48.0596
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3326: real time      4.3589
    MIXING:  cpu time      0.2841: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     54.3191: real time     54.6874

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3743114E-01  (-0.3764161E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5256476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.198473      0.000000     -0.567118 electrons x Angstroem
 Tr[quadrupol]     -1387.829004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123720 eV
 added-field ion interaction         13.633341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50567E-01    rms(broyden)= 0.50567E-01
  rms(prec ) = 0.62527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  4.3412  2.9451  2.9451  2.2673  2.2451  2.2451  1.4392  1.4392  1.1496  1.1496
  0.3964  0.3964  0.9006  0.9006  0.8459  0.8459  0.7909  0.7909  0.7239  0.7239
  0.6110  0.6110  0.6615  0.2438  0.3196  0.3196  0.3671  0.3221  0.1886  0.2041
  0.2041  0.0784  0.0959  0.0959  0.0380  0.0380  0.0155  0.0205  0.0049  0.0049
  0.0089  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.95415437
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.60750193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17133729
  PAW double counting   =     10801.93390364   -10826.82374624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1606.14720761
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45464969 eV

  energy without entropy =     -237.45464969  energy(sigma->0) =     -237.45464969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      1.9649: real time      1.9777
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     49.7894: real time     50.1744
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3345: real time      4.3573
    MIXING:  cpu time      0.2875: real time      0.2903
    --------------------------------------------
      LOOP:  cpu time     56.3824: real time     56.8058

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2761141E-01  (-0.2099385E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5255671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.132093      0.000000     -0.535707 electrons x Angstroem
 Tr[quadrupol]     -1385.313383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110394 eV
 added-field ion interaction         12.878225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50114E-01    rms(broyden)= 0.50114E-01
  rms(prec ) = 0.62495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8325
  4.3734  3.0133  2.7618  2.7618  2.2553  2.2553  1.6092  1.6092  1.1662  1.1662
  0.9644  0.9644  0.8331  0.8331  0.8012  0.8012  0.7430  0.7430  0.7596  0.6159
  0.6159  0.6688  0.3869  0.3869  0.3809  0.3809  0.3223  0.3223  0.2492  0.2174
  0.2174  0.1884  0.1068  0.1068  0.0819  0.0321  0.0321  0.0204  0.0204  0.0165
  0.0031  0.0046  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.21236331
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.39357437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17733397
  PAW double counting   =     10802.32241459   -10827.21368343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1607.65152597
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.48226109 eV

  energy without entropy =     -237.48226109  energy(sigma->0) =     -237.48226109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      1.9638: real time      1.9752
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.7053: real time     48.0560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3343: real time      4.3603
    MIXING:  cpu time      0.3034: real time      0.3049
    --------------------------------------------
      LOOP:  cpu time     54.3129: real time     54.7024

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5347430E-01  (-0.3897249E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5268192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019225      0.000000     -0.482298 electrons x Angstroem
 Tr[quadrupol]     -1379.880984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089479 eV
 added-field ion interaction         11.594290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50369E-01    rms(broyden)= 0.50369E-01
  rms(prec ) = 0.63346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8666
  4.4382  3.1486  3.1486  2.9796  2.2410  2.2410  2.0146  1.4251  1.1645  1.1645
  1.1659  1.1659  0.8418  0.8418  0.8550  0.8550  0.7863  0.7863  0.6250  0.6250
  0.6997  0.6997  0.6688  0.3888  0.3888  0.4060  0.4060  0.3096  0.3096  0.2492
  0.2214  0.2214  0.1824  0.1196  0.1196  0.0842  0.0378  0.0378  0.0198  0.0162
  0.0162  0.0056  0.0056  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.94934320
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.99150259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18107185
  PAW double counting   =     10802.20679561   -10827.09933324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1610.84652102
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53573539 eV

  energy without entropy =     -237.53573539  energy(sigma->0) =     -237.53573539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      1.9579: real time      1.9692
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     47.1294: real time     47.4666
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3289: real time      4.3583
    MIXING:  cpu time      0.2836: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     53.7061: real time     54.0856

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5579899E-01  (-0.5962019E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5272619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.913001      0.000000     -0.432033 electrons x Angstroem
 Tr[quadrupol]     -1372.389220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071800 eV
 added-field ion interaction         10.385928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51681E-01    rms(broyden)= 0.51681E-01
  rms(prec ) = 0.65359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9646
  4.3081  3.6774  3.1492  2.6340  2.3820  2.3633  2.3633  1.5475  0.4547  1.2005
  1.2005  1.2187  1.0712  1.0712  0.2861  0.2861  0.8576  0.8576  0.7002  0.7002
  0.8362  0.7475  0.7475  0.7321  0.7321  0.4919  0.4919  0.4917  0.1644  0.1644
  0.1957  0.1957  0.0757  0.0757  0.0352  0.0352  0.0043  0.0043  0.0169  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.75866020
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.57155906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18865094
  PAW double counting   =     10800.90440087   -10825.79892833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1616.13716980
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.59153438 eV

  energy without entropy =     -237.59153438  energy(sigma->0) =     -237.59153438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      1.9644: real time      1.9744
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     47.3918: real time     47.7426
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3343: real time      4.3603
    MIXING:  cpu time      0.2747: real time      0.2762
    --------------------------------------------
      LOOP:  cpu time     53.9715: real time     54.3598

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1707507E+00  (-0.4594536E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5233110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.263283      0.000000     -0.597786 electrons x Angstroem
 Tr[quadrupol]     -1393.684451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137462 eV
 added-field ion interaction         14.370595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51628E-01    rms(broyden)= 0.51628E-01
  rms(prec ) = 0.62774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  4.2966  3.6080  3.1476  2.6636  2.6636  2.2967  2.2967  1.6717  0.3947  0.3947
  1.2506  1.2506  1.1715  1.1715  0.9788  0.9788  0.2840  0.8736  0.8736  0.8122
  0.8122  0.6811  0.6968  0.6968  0.6884  0.6884  0.5758  0.5758  0.3842  0.1668
  0.1668  0.1978  0.1978  0.0771  0.0771  0.0417  0.0225  0.0225  0.0122  0.0067
  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.67766525
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81111.66143317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16536139
  PAW double counting   =     10802.81120122   -10827.69962550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1600.77836366
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42078365 eV

  energy without entropy =     -237.42078365  energy(sigma->0) =     -237.42078365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9760
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     49.2094: real time     49.5693
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3313: real time      4.3630
    MIXING:  cpu time      0.2784: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     55.7870: real time     56.1959

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1604856E-01  (-0.1981833E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5217303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.256875      0.000000     -0.594754 electrons x Angstroem
 Tr[quadrupol]     -1396.876517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136071 eV
 added-field ion interaction         14.297705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47997E-01    rms(broyden)= 0.47997E-01
  rms(prec ) = 0.58282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9873
  4.2303  3.5984  3.1575  2.7232  2.7232  2.3178  2.3178  2.2251  1.2033  1.2033
  1.2524  1.1537  1.1537  1.0196  1.0196  0.3614  0.3614  0.3134  0.7035  0.7035
  0.8277  0.8277  0.7918  0.7247  0.7247  0.6814  0.6814  0.5299  0.5299  0.3898
  0.1741  0.1741  0.1995  0.1995  0.0767  0.0767  0.0464  0.0322  0.0196  0.0045
  0.0045  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.60616635
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.09695181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18015862
  PAW double counting   =     10802.88618108   -10827.77079569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1599.27390444
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40473509 eV

  energy without entropy =     -237.40473509  energy(sigma->0) =     -237.40473509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9744
    SETDIJ:  cpu time      0.0058: real time      0.0060
     EDDAV:  cpu time     51.6569: real time     52.0406
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3318: real time      4.3591
    MIXING:  cpu time      0.2951: real time      0.2966
    --------------------------------------------
      LOOP:  cpu time     58.2512: real time     58.6769

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2636331E-01  (-0.3573667E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.300199      0.000000     -0.615255 electrons x Angstroem
 Tr[quadrupol]     -1398.219928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145614 eV
 added-field ion interaction         14.790539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46033E-01    rms(broyden)= 0.46033E-01
  rms(prec ) = 0.55942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9948
  4.2450  3.6089  3.1631  2.7248  2.7248  2.4544  2.2735  2.2735  1.3146  1.3146
  1.3131  1.2384  1.2384  0.4392  0.7346  0.7346  0.9359  0.9359  0.3022  0.3022
  0.8239  0.8239  0.8095  0.7088  0.7088  0.7235  0.7235  0.6537  0.5407  0.5407
  0.3868  0.1716  0.1716  0.1949  0.1949  0.1148  0.1148  0.0358  0.0234  0.0234
  0.0077  0.0012  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.08945775
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.07971843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19330165
  PAW double counting   =     10802.50613440   -10827.38772089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1599.76423706
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37837178 eV

  energy without entropy =     -237.37837178  energy(sigma->0) =     -237.37837178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      1.9625: real time      1.9728
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     48.6620: real time     49.0214
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5891: real time      4.6210
    MIXING:  cpu time      0.3824: real time      0.3841
    --------------------------------------------
      LOOP:  cpu time     55.6025: real time     56.0060

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4069549E-01  (-0.6257650E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410281      0.000000     -0.667346 electrons x Angstroem
 Tr[quadrupol]     -1399.338497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171314 eV
 added-field ion interaction         16.042786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37886E-01    rms(broyden)= 0.37885E-01
  rms(prec ) = 0.42813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0170
  4.2736  3.5787  3.1704  2.8486  2.8486  2.4074  2.4074  1.8890  1.8890  1.4008
  1.4008  0.4901  1.2902  1.2902  0.8744  0.8744  0.2867  0.2867  0.9503  0.9503
  0.8054  0.8054  0.7782  0.7782  0.7725  0.7725  0.7838  0.6278  0.6278  0.5388
  0.5388  0.3601  0.2374  0.2374  0.1590  0.1590  0.1342  0.1342  0.0380  0.0188
  0.0188  0.0073  0.0031  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31600476
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.10271083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19832165
  PAW double counting   =     10802.63812999   -10827.51753111
  entropy T*S    EENTRO =        -0.00203878
  eigenvalues    EBANDS =     -1600.93226277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33767629 eV

  energy without entropy =     -237.33563751  energy(sigma->0) =     -237.33665690


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      1.9814: real time      1.9956
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     48.3606: real time     48.6970
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4850: real time      4.5098
    MIXING:  cpu time      0.2847: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     55.1183: real time     55.4958

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8860795E+00  (-0.7831092E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3288162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.587527      0.000000     -0.751219 electrons x Angstroem
 Tr[quadrupol]     -1400.572398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217083 eV
 added-field ion interaction         18.059064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80769E+00    rms(broyden)= 0.80769E+00
  rms(prec ) = 0.10075E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0515
  4.2065  3.1567  3.1567  3.0715  2.5575  2.5575  2.2452  2.2452  2.0134  1.3352
  1.2293  1.2293  0.4448  0.9606  0.9606  0.9574  0.9574  0.7748  0.7748  0.8427
  0.7812  0.7812  0.6192  0.6192  0.7397  0.5674  0.4900  0.4900  0.4217  0.1339
  0.1914  0.1914  0.1619  0.0709  0.0545  0.0231  0.0231  0.0063  0.0063  0.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.28651438
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.71770842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20325155
  PAW double counting   =     10802.41841420   -10827.29434873
  entropy T*S    EENTRO =        -0.01398278
  eigenvalues    EBANDS =     -1603.17030683
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.22375582 eV

  energy without entropy =     -238.20977304  energy(sigma->0) =     -238.21676443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      1.9695: real time      1.9798
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     45.0397: real time     45.3737
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3673: real time      4.3973
    MIXING:  cpu time      0.2697: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     51.6525: real time     52.0285

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.8337546E+00  (-0.1029287E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5212803 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452484      0.000000     -0.687316 electrons x Angstroem
 Tr[quadrupol]     -1381.827915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181721 eV
 added-field ion interaction         16.522868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44972E-01    rms(broyden)= 0.44923E-01
  rms(prec ) = 0.56398E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0602
  4.1705  3.1406  3.1406  3.1548  2.6918  2.6918  2.2401  2.2401  2.0570  0.4793
  1.2349  1.2349  1.3334  0.9881  0.9881  1.0592  0.8176  0.8176  0.9066  0.9066
  0.7929  0.7929  0.8237  0.6155  0.6155  0.7378  0.1402  0.5539  0.4326  0.4326
  0.3758  0.2217  0.2217  0.2038  0.0740  0.0621  0.0276  0.0276  0.0154  0.0039
  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78567925
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.46422818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16623675
  PAW double counting   =     10801.48322850   -10826.37080757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1611.05452079
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39000124 eV

  energy without entropy =     -237.39000124  energy(sigma->0) =     -237.39000124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      1.9693: real time      1.9790
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     53.0464: real time     53.4653
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3627: real time      4.3865
    MIXING:  cpu time      0.2823: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     59.6674: real time     60.1241

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7482370E-02  (-0.1229325E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5213306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.489885      0.000000     -0.705014 electrons x Angstroem
 Tr[quadrupol]     -1378.570589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191200 eV
 added-field ion interaction         16.948322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48572E-01    rms(broyden)= 0.48570E-01
  rms(prec ) = 0.60340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  4.0789  3.1552  3.1552  3.1551  2.6953  2.6953  2.2614  2.2614  2.1608  1.3637
  1.3637  1.2433  1.2433  1.0253  1.0253  0.4239  0.9126  0.9126  0.8687  0.8687
  0.7555  0.7555  0.7456  0.7199  0.7199  0.5989  0.5989  0.4635  0.4635  0.1489
  0.4172  0.2118  0.2118  0.3396  0.1072  0.1072  0.0726  0.0401  0.0226  0.0226
  0.0021  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.20165484
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.79826138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16156979
  PAW double counting   =     10801.79144433   -10826.68015515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.13814685
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39748361 eV

  energy without entropy =     -237.39748361  energy(sigma->0) =     -237.39748361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      1.9699: real time      1.9802
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     52.2005: real time     52.5837
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3614: real time      4.3872
    MIXING:  cpu time      0.2892: real time      0.2907
    --------------------------------------------
      LOOP:  cpu time     58.8281: real time     59.2489

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1313152E-02  (-0.7077069E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5192813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.523038      0.000000     -0.720702 electrons x Angstroem
 Tr[quadrupol]     -1376.412170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199804 eV
 added-field ion interaction         17.325457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43244E-01    rms(broyden)= 0.43244E-01
  rms(prec ) = 0.53780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0754
  3.9803  3.2104  3.2104  3.1333  2.7198  2.7198  2.3122  2.3122  2.1584  1.4609
  1.4609  0.5062  1.1049  1.1049  1.2590  1.2590  0.9635  0.9635  0.9115  0.8538
  0.8538  0.6211  0.6211  0.7938  0.7026  0.7026  0.6995  0.6995  0.5600  0.5600
  0.1541  0.2423  0.2423  0.4680  0.3731  0.0969  0.0969  0.0718  0.0205  0.0205
  0.0324  0.0032  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.57018600
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.53500057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15920164
  PAW double counting   =     10801.62489969   -10826.51187800
  entropy T*S    EENTRO =        -0.00099408
  eigenvalues    EBANDS =     -1614.76699594
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39617046 eV

  energy without entropy =     -237.39517638  energy(sigma->0) =     -237.39567342


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      1.9735: real time      1.9833
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     47.4167: real time     47.7561
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3752: real time      4.4006
    MIXING:  cpu time      0.3063: real time      0.3081
    --------------------------------------------
      LOOP:  cpu time     54.0780: real time     54.4543

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3222557E-01  (-0.9356358E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5021380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.582088      0.000000     -0.748645 electrons x Angstroem
 Tr[quadrupol]     -1372.365728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215598 eV
 added-field ion interaction         17.997196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61216E-01    rms(broyden)= 0.61215E-01
  rms(prec ) = 0.75855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0789
  3.6283  3.2608  3.2608  3.1422  2.8106  2.8106  2.3595  2.3595  2.1590  0.5649
  1.3906  1.3906  1.4412  1.4412  1.2115  1.2115  0.8055  0.8055  0.8777  0.8777
  0.1506  0.2960  0.2960  0.0417  0.0417  0.0077  0.0077  0.0128  0.0202  0.0706
  0.1191  0.2509  0.6006  0.6006  0.4596  0.4596  0.9211  0.7981  0.7981  0.8218
  0.8218  0.6037  0.7274  0.7366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.22613137
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.21812792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14723379
  PAW double counting   =     10801.12860458   -10826.01322927
  entropy T*S    EENTRO =        -0.00401515
  eigenvalues    EBANDS =     -1617.75940422
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42839603 eV

  energy without entropy =     -237.42438088  energy(sigma->0) =     -237.42638845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      1.9745: real time      1.9856
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.4647: real time     45.7872
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3720: real time      4.4046
    MIXING:  cpu time      0.2795: real time      0.2812
    --------------------------------------------
      LOOP:  cpu time     52.0968: real time     52.4647

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1020573E-01  (-0.1430500E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5210454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.560333      0.000000     -0.738351 electrons x Angstroem
 Tr[quadrupol]     -1369.433965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209709 eV
 added-field ion interaction         17.749717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47599E-01    rms(broyden)= 0.47598E-01
  rms(prec ) = 0.59428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1503
  3.3579  3.3579  3.1511  3.0178  2.5555  2.5555  2.3480  2.3480  2.2587  2.2587
  1.5733  1.1048  1.1048  0.2772  1.1982  1.1982  1.1069  1.1069  0.0923  0.0923
  0.0015  0.0060  0.0060  0.0626  0.1934  0.1934  1.0043  0.7738  0.7738  0.8708
  0.8708  0.8640  0.5755  0.5755  0.6273  0.6273  0.4917  0.4917  0.4442  0.4928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.98454110
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.92631535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14312764
  PAW double counting   =     10800.51590387   -10825.40058050
  entropy T*S    EENTRO =        -0.00064985
  eigenvalues    EBANDS =     -1618.79862803
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41819030 eV

  energy without entropy =     -237.41754045  energy(sigma->0) =     -237.41786538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      1.9619: real time      1.9738
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     46.1934: real time     46.5633
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4074: real time      4.4321
    MIXING:  cpu time      0.2763: real time      0.2776
    --------------------------------------------
      LOOP:  cpu time     52.8461: real time     53.2540

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6105705E+00  (-0.5478182E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4332192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.738207      0.000000     -0.822520 electrons x Angstroem
 Tr[quadrupol]     -1355.354440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260247 eV
 added-field ion interaction         19.773132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44114E+00    rms(broyden)= 0.44113E+00
  rms(prec ) = 0.53840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1409
  3.3699  3.3699  3.1869  3.0593  2.5617  2.5617  2.3547  2.3547  2.2625  2.2625
  1.5814  1.1148  1.1148  0.2816  1.1770  1.1770  1.1453  1.1453  0.5953  0.5953
  0.0998  0.0998  0.0009  0.0059  0.0059  0.0496  0.1036  0.2827  0.2827  0.4870
  0.4870  0.7615  0.7615  0.4634  0.6732  0.6732  0.9278  0.9278  0.8463  0.8463
  0.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.95741780
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.99701608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15844890
  PAW double counting   =     10797.58496147   -10822.46642895
  entropy T*S    EENTRO =        -0.00654181
  eigenvalues    EBANDS =     -1626.32401292
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.02876079 eV

  energy without entropy =     -238.02221899  energy(sigma->0) =     -238.02548989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      1.9735: real time      1.9849
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     48.9167: real time     49.2577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.4042: real time      4.4295
    MIXING:  cpu time      0.2827: real time      0.2840
    --------------------------------------------
      LOOP:  cpu time     55.5848: real time     55.9637

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7237684E-01  (-0.5092917E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4300531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.726179      0.000000     -0.816829 electrons x Angstroem
 Tr[quadrupol]     -1357.373414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256658 eV
 added-field ion interaction         19.636308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42484E+00    rms(broyden)= 0.42484E+00
  rms(prec ) = 0.52496E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1383
  3.5161  3.5161  3.3322  3.0824  2.6060  2.6060  2.3282  2.3282  2.2128  2.2128
  1.5440  0.3681  0.3681  1.1213  1.1213  0.6177  0.6177  0.0928  0.0928  0.0011
  0.0114  0.0114  0.0316  0.0992  1.1285  1.1285  1.1618  1.1618  0.4080  0.4080
  0.7361  0.7361  0.4967  0.4967  0.4648  0.6902  0.6902  0.8941  0.8941  0.8691
  0.8691  0.7368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.82418285
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.67576431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15094690
  PAW double counting   =     10797.81467387   -10822.69759498
  entropy T*S    EENTRO =        -0.00646736
  eigenvalues    EBANDS =     -1626.43077173
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.95638395 eV

  energy without entropy =     -237.94991659  energy(sigma->0) =     -237.95315027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      1.9783: real time      1.9896
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.0060: real time     48.3600
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4318: real time      4.4595
    MIXING:  cpu time      0.2954: real time      0.2968
    --------------------------------------------
      LOOP:  cpu time     54.7177: real time     55.1120

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4342184E+00  (-0.3821111E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4028194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.777362      0.000000     -0.841049 electrons x Angstroem
 Tr[quadrupol]     -1361.112383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272104 eV
 added-field ion interaction         20.218549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54265E+00    rms(broyden)= 0.54265E+00
  rms(prec ) = 0.67233E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  3.5121  3.5121  3.3121  3.1322  2.6018  2.6018  2.3254  2.3254  2.2559  2.2559
  0.4386  0.4386  1.4499  1.1211  1.1211  1.1188  1.1188  1.1649  1.1649  0.6196
  0.6196  0.0906  0.0906  0.0050  0.0050  0.0050  0.0173  0.1067  0.1067  0.7472
  0.7472  0.4841  0.4841  0.9133  0.9133  0.8523  0.8523  0.6887  0.6887  0.4134
  0.4654  0.5500  0.7341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.39097806
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.30064899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15240829
  PAW double counting   =     10799.19906964   -10824.08078577
  entropy T*S    EENTRO =        -0.00834413
  eigenvalues    EBANDS =     -1625.80769030
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.39060240 eV

  energy without entropy =     -238.38225827  energy(sigma->0) =     -238.38643033


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      1.9754: real time      1.9852
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     52.7873: real time     53.1755
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4401: real time      4.4651
    MIXING:  cpu time      0.3010: real time      0.3024
    --------------------------------------------
      LOOP:  cpu time     59.5103: real time     59.9347

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.5909574E-02  (-0.1997144E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4045345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.776965      0.000000     -0.840861 electrons x Angstroem
 Tr[quadrupol]     -1361.069674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.271982 eV
 added-field ion interaction         20.214028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53666E+00    rms(broyden)= 0.53666E+00
  rms(prec ) = 0.66451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0994
  3.4721  3.4721  3.2884  3.1407  2.6221  2.6221  2.3442  2.3442  2.2195  2.2195
  0.4296  0.4296  1.4413  1.1868  1.1868  1.0581  1.0581  1.2007  1.2007  0.6202
  0.6202  0.0939  0.0939  0.0312  0.0072  0.0024  0.0064  0.1070  0.1070  0.0939
  0.7510  0.7510  0.9571  0.9571  0.4489  0.4489  0.8268  0.8268  0.7051  0.7051
  0.4137  0.5946  0.5325  0.7340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.38657862
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.26783341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15226049
  PAW double counting   =     10799.18751904   -10824.06924750
  entropy T*S    EENTRO =        -0.00813661
  eigenvalues    EBANDS =     -1625.83024425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.38469283 eV

  energy without entropy =     -238.37655622  energy(sigma->0) =     -238.38062452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      1.9768: real time      1.9866
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     48.9539: real time     49.2996
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4322: real time      4.4571
    MIXING:  cpu time      0.2857: real time      0.2871
    --------------------------------------------
      LOOP:  cpu time     55.6556: real time     56.0374

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9051295E-01  (-0.1492411E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4156673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.766110      0.000000     -0.835724 electrons x Angstroem
 Tr[quadrupol]     -1360.912466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268669 eV
 added-field ion interaction         20.090555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48740E+00    rms(broyden)= 0.48740E+00
  rms(prec ) = 0.60472E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1353
  3.4086  3.4086  3.2623  2.9960  2.5399  2.5399  2.2605  2.2605  2.2962  2.2962
  1.4928  1.0850  1.0850  0.6010  0.6010  0.0945  0.0208  0.0006  0.0246  0.0246
  0.1426  0.1426  0.3751  0.3751  0.2645  1.0538  1.0538  1.0698  1.0698  0.3739
  0.3739  0.7491  0.7491  0.8909  0.8909  0.6327  0.6327  0.8467  0.7594  0.6685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26641791
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.56298797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14838279
  PAW double counting   =     10800.66048301   -10825.54407385
  entropy T*S    EENTRO =        -0.00704162
  eigenvalues    EBANDS =     -1625.31977095
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.29417988 eV

  energy without entropy =     -238.28713826  energy(sigma->0) =     -238.29065907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      1.9767: real time      1.9863
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     45.3421: real time     45.6776
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4397: real time      4.4672
    MIXING:  cpu time      0.2708: real time      0.2725
    --------------------------------------------
      LOOP:  cpu time     52.0357: real time     52.4101

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1830837E+00  (-0.1300758E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3647851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.783948      0.000000     -0.844165 electrons x Angstroem
 Tr[quadrupol]     -1361.267669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274124 eV
 added-field ion interaction         20.293464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68970E+00    rms(broyden)= 0.68970E+00
  rms(prec ) = 0.87151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1199
  3.4548  3.4548  3.2882  2.9894  2.5436  2.5436  2.2718  2.2718  2.2888  2.2888
  1.4805  1.0894  1.0894  0.7502  0.7502  1.0882  1.0882  1.0793  1.0793  0.0806
  0.0806  0.0141  0.0007  0.0393  0.0393  0.1323  0.1323  0.2221  0.3623  0.3623
  0.9073  0.9073  0.7429  0.7429  0.3642  0.3642  0.8379  0.6393  0.6393  0.7488
  0.6659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.46387339
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.89685644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15216564
  PAW double counting   =     10801.55318353   -10826.43584915
  entropy T*S    EENTRO =        -0.00975303
  eigenvalues    EBANDS =     -1625.36843834
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.47726359 eV

  energy without entropy =     -238.46751056  energy(sigma->0) =     -238.47238708


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      1.9753: real time      1.9849
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     48.6521: real time     49.0057
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4380: real time      4.4631
    MIXING:  cpu time      0.2843: real time      0.2856
    --------------------------------------------
      LOOP:  cpu time     55.3559: real time     55.7456

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.6801411E-02  (-0.3149265E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3641401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.781853      0.000000     -0.843174 electrons x Angstroem
 Tr[quadrupol]     -1361.287101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273480 eV
 added-field ion interaction         20.269631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69013E+00    rms(broyden)= 0.69013E+00
  rms(prec ) = 0.87326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1160
  3.4377  3.4377  3.2644  2.9863  2.4948  2.4948  2.2709  2.2709  2.3181  2.3181
  0.5908  1.4853  1.0940  1.0940  1.3131  1.3131  0.9562  0.9562  1.0736  1.0021
  1.0021  0.1155  0.0275  0.0275  0.0096  0.0025  0.1142  0.1142  0.1143  0.3485
  0.3485  0.2539  0.2539  0.8412  0.8412  0.3878  0.6563  0.6563  0.7610  0.6092
  0.6092  0.6070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.44068340
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.08180306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15124701
  PAW double counting   =     10800.80259786   -10825.68467689
  entropy T*S    EENTRO =        -0.00940433
  eigenvalues    EBANDS =     -1625.15351697
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.47046218 eV

  energy without entropy =     -238.46105785  energy(sigma->0) =     -238.46576002


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      1.9811: real time      1.9908
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     44.7880: real time     45.0915
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4487: real time      4.4753
    MIXING:  cpu time      0.2877: real time      0.2896
    --------------------------------------------
      LOOP:  cpu time     51.5125: real time     51.8542

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1444062E+00  (-0.3064640E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4093043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.759580      0.000000     -0.832634 electrons x Angstroem
 Tr[quadrupol]     -1363.698499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266686 eV
 added-field ion interaction         20.016269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49568E+00    rms(broyden)= 0.49568E+00
  rms(prec ) = 0.62021E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1153
  3.4706  3.4706  3.2455  2.9839  2.5191  2.5191  2.3487  2.3487  2.1939  2.1939
  0.5766  1.6251  1.0886  1.0886  1.2981  1.2981  0.1714  0.3254  0.3254  0.0225
  0.0225  0.0168  0.0030  0.1131  0.1131  0.9796  0.9796  1.0805  1.0805  1.0761
  0.1590  0.2430  0.2430  0.4780  0.4780  0.5601  0.5601  0.7610  0.7610  0.8163
  0.8163  0.7527  0.7527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19411502
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.16397326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14419893
  PAW double counting   =     10800.84498270   -10825.72671875
  entropy T*S    EENTRO =        -0.00712920
  eigenvalues    EBANDS =     -1623.67594218
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.32605595 eV

  energy without entropy =     -238.31892675  energy(sigma->0) =     -238.32249135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      1.9848: real time      1.9951
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     48.0250: real time     48.3973
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4371: real time      4.4627
    MIXING:  cpu time      0.3061: real time      0.3075
    --------------------------------------------
      LOOP:  cpu time     54.7598: real time     55.1695

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.7117665E-01  (-0.1675351E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4160107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.750657      0.000000     -0.828412 electrons x Angstroem
 Tr[quadrupol]     -1362.694862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263988 eV
 added-field ion interaction         19.914765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47108E+00    rms(broyden)= 0.47108E+00
  rms(prec ) = 0.58915E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1145
  3.5256  3.5256  3.1726  2.9513  2.4270  2.4270  2.3910  2.3910  2.2249  2.2249
  0.8758  1.6530  1.1839  1.1839  1.2856  1.2856  0.5628  0.5628  0.1482  0.1482
  0.0172  0.0292  0.0292  0.0010  0.1351  0.1351  1.0259  1.0259  0.0984  1.0531
  1.0531  0.2121  0.3906  0.3906  1.0836  0.4868  0.4868  0.7565  0.7565  0.8137
  0.8137  0.6727  0.7103  0.7103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09530921
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.61595613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14372731
  PAW double counting   =     10801.30492414   -10826.18662204
  entropy T*S    EENTRO =        -0.00665747
  eigenvalues    EBANDS =     -1624.05401513
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.25487930 eV

  energy without entropy =     -238.24822183  energy(sigma->0) =     -238.25155056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      1.9799: real time      1.9896
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.5449: real time     46.8831
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4430: real time      4.4754
    MIXING:  cpu time      0.2799: real time      0.2816
    --------------------------------------------
      LOOP:  cpu time     53.2542: real time     53.6363

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1416655E-02  (-0.4807946E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4135955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.746895      0.000000     -0.826632 electrons x Angstroem
 Tr[quadrupol]     -1363.437423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262855 eV
 added-field ion interaction         19.871967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47149E+00    rms(broyden)= 0.47149E+00
  rms(prec ) = 0.59090E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1058
  3.2864  3.2864  3.1898  2.7408  2.3892  2.3892  2.4981  2.3826  1.9586  1.9586
  0.9266  1.1472  1.1472  1.3871  1.3871  1.1689  1.1689  0.5455  0.5455  1.0929
  0.2162  0.8985  0.8395  0.8395  0.6943  0.6861  0.6861  0.4158  0.4158  0.5342
  0.5342  0.3023  0.1802  0.1802  0.0521  0.0482  0.0482  0.0348  0.0292  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.05364521
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.19655855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14732334
  PAW double counting   =     10799.76307290   -10824.64243573
  entropy T*S    EENTRO =        -0.00691492
  eigenvalues    EBANDS =     -1624.43600569
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.25346264 eV

  energy without entropy =     -238.24654772  energy(sigma->0) =     -238.25000518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      1.9750: real time      1.9874
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.0749: real time     46.4418
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4752: real time      4.4999
    MIXING:  cpu time      0.2770: real time      0.2782
    --------------------------------------------
      LOOP:  cpu time     52.8083: real time     53.2138

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.8963939E+00  (-0.3265657E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2628766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.814845      0.000000     -0.858786 electrons x Angstroem
 Tr[quadrupol]     -1367.793464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.283702 eV
 added-field ion interaction         20.644942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98800E+00    rms(broyden)= 0.98800E+00
  rms(prec ) = 0.13046E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0852
  3.3224  3.3224  3.1986  2.7017  2.4068  2.4068  2.2908  2.2908  1.9628  1.9628
  0.9344  1.7184  1.1490  1.1490  1.1663  1.1663  1.1215  1.1215  1.0063  0.4921
  0.4921  0.8152  0.8152  0.2031  0.1931  0.1931  0.7136  0.7136  0.6381  0.6381
  0.3472  0.3472  0.4701  0.3875  0.2904  0.1708  0.1011  0.0280  0.0280  0.0174
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.80577321
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.93441108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15162357
  PAW double counting   =     10801.77934401   -10826.65971485
  entropy T*S    EENTRO =        -0.01034349
  eigenvalues    EBANDS =     -1622.34653869
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.14985652 eV

  energy without entropy =     -239.13951304  energy(sigma->0) =     -239.14468478


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      1.9769: real time      1.9868
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     48.0119: real time     48.3679
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4763: real time      4.5074
    MIXING:  cpu time      0.2793: real time      0.2810
    --------------------------------------------
      LOOP:  cpu time     54.7523: real time     55.1510

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3496851E-01  (-0.2190277E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2582079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.814884      0.000000     -0.858804 electrons x Angstroem
 Tr[quadrupol]     -1367.537497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.283714 eV
 added-field ion interaction         20.645387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10001E+01    rms(broyden)= 0.10001E+01
  rms(prec ) = 0.13226E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0729
  3.3398  3.3398  3.1983  2.7036  2.4007  2.4007  2.2974  2.2974  1.9384  1.9384
  1.8464  0.6524  1.1847  1.1847  1.1935  1.1935  1.0816  1.0816  0.5220  0.5220
  1.0186  0.2010  0.2010  0.1744  0.1744  0.5441  0.5441  0.7870  0.7870  0.7385
  0.7385  0.6568  0.6568  0.4466  0.4466  0.3032  0.2003  0.0395  0.0395  0.0377
  0.0012  0.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.80620578
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.87325580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15316464
  PAW double counting   =     10801.73372664   -10826.61424561
  entropy T*S    EENTRO =        -0.01076723
  eigenvalues    EBANDS =     -1622.44406425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.18482503 eV

  energy without entropy =     -239.17405780  energy(sigma->0) =     -239.17944142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      1.9771: real time      1.9886
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.3276: real time     48.6752
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4824: real time      4.5093
    MIXING:  cpu time      0.2929: real time      0.2945
    --------------------------------------------
      LOOP:  cpu time     55.0865: real time     55.4740

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2271323E-01  (-0.1813507E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2574507 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.811309      0.000000     -0.857112 electrons x Angstroem
 Tr[quadrupol]     -1368.334878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282597 eV
 added-field ion interaction         20.604714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99946E+00    rms(broyden)= 0.99946E+00
  rms(prec ) = 0.13223E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0810
  3.2148  3.2148  3.2061  2.5997  2.5997  1.3668  2.6046  2.3485  2.1512  1.9357
  1.9357  1.8656  1.1985  1.1985  1.2349  1.2349  1.0943  1.0943  1.1040  0.8685
  0.8685  0.5259  0.5259  0.8551  0.6938  0.6938  0.6855  0.5664  0.5664  0.5272
  0.2248  0.2088  0.2088  0.3024  0.3024  0.3025  0.1220  0.1220  0.0350  0.0350
  0.0300  0.0005  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.76664964
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.15712841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15334636
  PAW double counting   =     10801.32887903   -10826.20924938
  entropy T*S    EENTRO =        -0.01065315
  eigenvalues    EBANDS =     -1622.09836668
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.16211180 eV

  energy without entropy =     -239.15145865  energy(sigma->0) =     -239.15678522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      1.9775: real time      1.9905
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     51.6291: real time     51.9816
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4819: real time      4.5077
    MIXING:  cpu time      0.2990: real time      0.3009
    --------------------------------------------
      LOOP:  cpu time     58.3934: real time     58.7866

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3742982E-02  (-0.8358443E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.2566904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.811384      0.000000     -0.857148 electrons x Angstroem
 Tr[quadrupol]     -1368.398034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282621 eV
 added-field ion interaction         20.605573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10016E+01    rms(broyden)= 0.10016E+01
  rms(prec ) = 0.13254E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0547
  3.2011  3.2011  3.2083  1.2976  2.4719  2.4719  2.6699  2.3524  2.0281  2.0281
  1.9421  1.9421  1.2332  1.2332  1.2436  1.2436  1.1025  0.9928  0.9928  0.8667
  0.8667  0.4748  0.4748  0.8538  0.7044  0.7044  0.6898  0.6092  0.6092  0.2843
  0.2843  0.2126  0.2126  0.1517  0.5286  0.3315  0.3315  0.1828  0.0335  0.0335
  0.0662  0.0328  0.0003  0.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.76748559
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.18570518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15341701
  PAW double counting   =     10801.35572671   -10826.23609531
  entropy T*S    EENTRO =        -0.01063997
  eigenvalues    EBANDS =     -1622.07445444
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.16585478 eV

  energy without entropy =     -239.15521481  energy(sigma->0) =     -239.16053480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      1.9779: real time      1.9881
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     43.8268: real time     44.1402
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4791: real time      4.5064
    MIXING:  cpu time      0.2853: real time      0.2871
    --------------------------------------------
      LOOP:  cpu time     50.5757: real time     50.9286

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3608434E+00  (-0.3777441E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3226505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.792558      0.000000     -0.848240 electrons x Angstroem
 Tr[quadrupol]     -1366.755446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276776 eV
 added-field ion interaction         20.391414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79722E+00    rms(broyden)= 0.79722E+00
  rms(prec ) = 0.10390E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0209
  3.0843  3.0843  3.0272  2.4615  2.4615  2.4936  1.2142  2.1393  2.0411  1.7227
  1.7227  1.4718  1.4718  1.1941  1.0503  1.0503  0.4100  0.4100  0.9928  0.8577
  0.7572  0.7572  0.5227  0.5227  0.6852  0.6093  0.6093  0.3748  0.3748  0.4570
  0.1894  0.1176  0.1176  0.1426  0.1426  0.0666  0.0088  0.0088  0.0056  0.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.55917073
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.32684657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15304422
  PAW double counting   =     10801.10996667   -10825.99099048
  entropy T*S    EENTRO =        -0.01261355
  eigenvalues    EBANDS =     -1622.36115320
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.80501137 eV

  energy without entropy =     -238.79239782  energy(sigma->0) =     -238.79870459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      1.9763: real time      1.9858
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.4447: real time     50.8031
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4408: real time      4.4697
    MIXING:  cpu time      0.2713: real time      0.2725
    --------------------------------------------
      LOOP:  cpu time     57.1391: real time     57.5371

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3494052E+00  (-0.1831005E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3744447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.760769      0.000000     -0.833197 electrons x Angstroem
 Tr[quadrupol]     -1367.028179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267047 eV
 added-field ion interaction         20.029793 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61233E+00    rms(broyden)= 0.61233E+00
  rms(prec ) = 0.77897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0211
  3.1828  3.1828  2.8662  2.5203  2.5203  2.4504  1.1020  2.1380  2.0169  1.7387
  1.7387  1.4986  1.4986  0.7326  0.7326  1.1743  1.0612  1.0612  1.0107  0.5345
  0.5345  0.8602  0.7633  0.7633  0.6798  0.6025  0.6025  0.4551  0.4551  0.4564
  0.1404  0.1404  0.1524  0.1524  0.1361  0.0740  0.0740  0.0282  0.0282  0.0019
  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.20727865
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.19236997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16450119
  PAW double counting   =     10797.57970401   -10822.45656366
  entropy T*S    EENTRO =        -0.01113904
  eigenvalues    EBANDS =     -1621.81142815
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.45560616 eV

  energy without entropy =     -238.44446712  energy(sigma->0) =     -238.45003664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      1.9747: real time      1.9842
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     45.6262: real time     45.9373
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      4.4742: real time      4.4999
    MIXING:  cpu time      0.2854: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     52.3676: real time     52.7150

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2027670E+00  (-0.2758642E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3307828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.778330      0.000000     -0.841507 electrons x Angstroem
 Tr[quadrupol]     -1366.586650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272400 eV
 added-field ion interaction         20.229557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76451E+00    rms(broyden)= 0.76451E+00
  rms(prec ) = 0.99230E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0219
  3.1912  3.1912  2.8929  2.4801  2.4500  2.4500  1.0987  2.1381  1.9760  1.7388
  1.7388  1.5499  1.5499  0.5340  0.5126  0.5126  1.1741  1.1148  1.1148  0.7616
  0.7616  0.3362  0.9540  0.7338  0.7338  0.8679  0.5676  0.5676  0.6990  0.6247
  0.6247  0.4877  0.1246  0.1246  0.1730  0.1730  0.0753  0.0497  0.0497  0.0047
  0.0047  0.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.40168987
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.06004428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16603149
  PAW double counting   =     10797.74963701   -10822.62658563
  entropy T*S    EENTRO =        -0.01046482
  eigenvalues    EBANDS =     -1622.34304763
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.65837318 eV

  energy without entropy =     -238.64790836  energy(sigma->0) =     -238.65314077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      1.9755: real time      1.9878
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.3185: real time     45.6550
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4684: real time      4.5012
    MIXING:  cpu time      0.2888: real time      0.2903
    --------------------------------------------
      LOOP:  cpu time     52.0575: real time     52.4406

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1196740E+00  (-0.1777327E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3386408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.769666      0.000000     -0.837407 electrons x Angstroem
 Tr[quadrupol]     -1366.182929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269752 eV
 added-field ion interaction         20.131004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73942E+00    rms(broyden)= 0.73942E+00
  rms(prec ) = 0.95624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0154
  3.2528  3.2528  2.9559  2.5428  2.3550  2.3550  1.0928  2.1469  2.0100  1.7632
  1.7632  0.6931  0.6931  1.5339  1.5339  1.1465  1.1465  1.1775  0.7965  0.7965
  0.3733  0.3733  0.9546  0.7513  0.7513  0.8629  0.5478  0.5478  0.6337  0.6337
  0.6980  0.4922  0.2068  0.1581  0.1922  0.1922  0.1270  0.0422  0.0422  0.0584
  0.0031  0.0033  0.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30578470
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.72821498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16240539
  PAW double counting   =     10797.88779650   -10822.76521220
  entropy T*S    EENTRO =        -0.01205789
  eigenvalues    EBANDS =     -1622.45361145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.53869913 eV

  energy without entropy =     -238.52664124  energy(sigma->0) =     -238.53267019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      1.9760: real time      1.9891
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     42.3295: real time     42.6376
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4732: real time      4.4998
    MIXING:  cpu time      0.3061: real time      0.3083
    --------------------------------------------
      LOOP:  cpu time     49.0912: real time     49.4412

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2302176E+00  (-0.1928633E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3283025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.787864      0.000000     -0.846018 electrons x Angstroem
 Tr[quadrupol]     -1367.273317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275329 eV
 added-field ion interaction         20.338018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78229E+00    rms(broyden)= 0.78229E+00
  rms(prec ) = 0.10138E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0242
  3.2452  3.2452  2.9711  2.4774  2.3986  2.3986  1.1241  1.1241  2.1625  1.8041
  1.8041  1.9769  1.5851  1.5851  0.6921  1.1464  1.1464  1.1393  0.8104  0.8104
  0.8764  0.8764  0.7572  0.7572  0.6507  0.6507  0.4555  0.4555  0.6326  0.6326
  0.6991  0.5020  0.2167  0.2167  0.2593  0.2593  0.1483  0.1483  0.0832  0.0832
  0.0340  0.0021  0.0033  0.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.50722155
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.24698382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15854371
  PAW double counting   =     10798.57739508   -10823.45645343
  entropy T*S    EENTRO =        -0.01143252
  eigenvalues    EBANDS =     -1622.36161812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.76891675 eV

  energy without entropy =     -238.75748423  energy(sigma->0) =     -238.76320049


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      1.9759: real time      1.9873
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     51.3215: real time     51.6802
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4758: real time      4.5016
    MIXING:  cpu time      0.2806: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     58.0603: real time     58.4589

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3997982E-01  (-0.3504291E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3314840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.784454      0.000000     -0.844405 electrons x Angstroem
 Tr[quadrupol]     -1367.065006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274279 eV
 added-field ion interaction         20.299224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77142E+00    rms(broyden)= 0.77142E+00
  rms(prec ) = 0.99864E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0069
  3.3995  1.4309  3.0588  2.6269  2.5502  2.5502  0.8428  2.0592  1.9019  1.9019
  1.6409  1.4825  1.4825  0.4970  0.4970  0.8460  0.8460  1.0612  1.0612  0.9495
  0.9495  0.2342  0.2342  0.6027  0.6027  0.8026  0.8026  0.7580  0.5640  0.5640
  0.5392  0.3151  0.2011  0.2011  0.0930  0.0818  0.0201  0.0201  0.0010  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.46947735
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.13651431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15895363
  PAW double counting   =     10798.56516059   -10823.44433824
  entropy T*S    EENTRO =        -0.01049262
  eigenvalues    EBANDS =     -1622.39559412
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.72893692 eV

  energy without entropy =     -238.71844430  energy(sigma->0) =     -238.72369061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      1.9779: real time      1.9878
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6418: real time     45.9477
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4474: real time      4.4729
    MIXING:  cpu time      0.2759: real time      0.2772
    --------------------------------------------
      LOOP:  cpu time     52.3491: real time     52.6916

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2320729E+00  (-0.1626360E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3633066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.788705      0.000000     -0.846416 electrons x Angstroem
 Tr[quadrupol]     -1364.320037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275588 eV
 added-field ion interaction         20.347587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70184E+00    rms(broyden)= 0.70184E+00
  rms(prec ) = 0.88572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0161
  3.4636  3.0437  1.4973  2.5971  2.5971  2.5892  2.0571  1.9353  1.9353  1.0019
  1.5740  1.5740  0.7225  0.7225  1.5877  0.8767  0.8767  1.0783  1.0783  0.9432
  0.9432  0.9143  0.7333  0.7333  0.7696  0.7696  0.3270  0.3270  0.5541  0.5242
  0.4102  0.1658  0.1658  0.1092  0.1783  0.1783  0.0714  0.0216  0.0115  0.0015
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.51653198
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.78140966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14441668
  PAW double counting   =     10799.28038198   -10824.16315737
  entropy T*S    EENTRO =        -0.01050292
  eigenvalues    EBANDS =     -1623.54753551
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.49686401 eV

  energy without entropy =     -238.48636109  energy(sigma->0) =     -238.49161255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      1.9753: real time      1.9860
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     50.6748: real time     51.0600
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4532: real time      4.4800
    MIXING:  cpu time      0.2801: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     57.3904: real time     57.8148

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1102553E+00  (-0.1294368E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3990031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.785153      0.000000     -0.844736 electrons x Angstroem
 Tr[quadrupol]     -1363.761119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274494 eV
 added-field ion interaction         20.307180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56828E+00    rms(broyden)= 0.56828E+00
  rms(prec ) = 0.70335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9998
  3.4810  1.4489  3.0506  2.5418  2.5418  2.5774  1.0133  2.1292  1.9511  1.9511
  1.5691  1.5691  0.6834  0.6834  1.5708  0.8704  0.8704  0.9554  0.9554  1.0538
  1.0538  0.9815  0.4667  0.4667  0.7145  0.7145  0.7648  0.7648  0.2196  0.5638
  0.5288  0.4020  0.1299  0.1299  0.1596  0.1596  0.1734  0.0810  0.0315  0.0149
  0.0021  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.47721844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.19149563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13942942
  PAW double counting   =     10800.08915660   -10824.97313824
  entropy T*S    EENTRO =        -0.00762009
  eigenvalues    EBANDS =     -1623.98457001
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.38660871 eV

  energy without entropy =     -238.37898862  energy(sigma->0) =     -238.38279867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      1.9756: real time      1.9857
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     47.7427: real time     48.1045
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4242: real time      4.4557
    MIXING:  cpu time      0.2922: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     54.4414: real time     54.8469

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1514153E+00  (-0.3464202E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4092123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.765350      0.000000     -0.835364 electrons x Angstroem
 Tr[quadrupol]     -1363.090049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268438 eV
 added-field ion interaction         20.081901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52129E+00    rms(broyden)= 0.52129E+00
  rms(prec ) = 0.64489E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0090
  3.1871  3.1537  2.5794  2.3977  2.3977  1.2089  2.1908  2.0260  2.0260  0.9740
  0.9085  0.9085  1.6368  1.6368  1.5405  1.3564  0.7545  0.7545  0.8728  0.8728
  0.2990  0.9872  0.9872  0.9337  0.8994  0.8994  0.8195  0.6751  0.6751  0.3433
  0.3433  0.5904  0.5237  0.1302  0.1302  0.3489  0.1404  0.1404  0.1082  0.0171
  0.0094  0.0011  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.25799602
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.39788854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14010792
  PAW double counting   =     10798.40682354   -10823.28945325
  entropy T*S    EENTRO =        -0.00758513
  eigenvalues    EBANDS =     -1624.40960477
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.23519339 eV

  energy without entropy =     -238.22760826  energy(sigma->0) =     -238.23140083


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      1.9790: real time      1.9911
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     45.3705: real time     45.6954
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4007: real time      4.4261
    MIXING:  cpu time      0.3033: real time      0.3047
    --------------------------------------------
      LOOP:  cpu time     52.0601: real time     52.4240

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.7248707E+00  (-0.4192544E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4612894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.648768      0.000000     -0.780198 electrons x Angstroem
 Tr[quadrupol]     -1361.708490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234154 eV
 added-field ion interaction         18.755719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25668E+00    rms(broyden)= 0.25668E+00
  rms(prec ) = 0.31701E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0269
  3.2136  3.1697  2.6375  2.4358  2.4358  1.1540  0.9914  0.9330  0.9330  2.3098
  2.0781  2.0781  1.9872  1.6201  1.6201  1.5785  0.8463  0.8463  0.7558  0.7558
  0.3150  0.9414  0.9414  0.9832  0.9832  0.8816  0.8816  0.7454  0.7454  0.5951
  0.5024  0.5024  0.4259  0.4259  0.1393  0.1393  0.2438  0.1319  0.1319  0.1159
  0.0189  0.0099  0.0013  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.96609746
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.14619784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14011042
  PAW double counting   =     10795.01291069   -10819.89245981
  entropy T*S    EENTRO =        -0.00739028
  eigenvalues    EBANDS =     -1625.64780409
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51032266 eV

  energy without entropy =     -237.50293238  energy(sigma->0) =     -237.50662752


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      1.9856: real time      1.9958
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     48.9265: real time     49.2931
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3495: real time      4.3760
    MIXING:  cpu time      0.2779: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time     55.5462: real time     55.9510

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9751073E-01  (-0.1443479E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5160711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.576646      0.000000     -0.746070 electrons x Angstroem
 Tr[quadrupol]     -1361.470818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214117 eV
 added-field ion interaction         17.935287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36505E-01    rms(broyden)= 0.36481E-01
  rms(prec ) = 0.44705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9849
  3.1378  3.1378  2.5112  2.4024  2.4024  1.0693  1.0693  1.9252  1.7370  1.6676
  1.6676  1.3750  1.3750  1.3613  0.5909  0.5909  0.4751  1.2237  0.7917  0.7917
  0.8776  0.8776  0.8576  0.7597  0.7597  0.7140  0.5912  0.5912  0.5619  0.5619
  0.2994  0.1259  0.1259  0.1261  0.1261  0.0634  0.0634  0.0071  0.0035  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16570261
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.84704159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14570168
  PAW double counting   =     10794.83568924   -10819.71590168
  entropy T*S    EENTRO =        -0.00202130
  eigenvalues    EBANDS =     -1625.05935169
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41281193 eV

  energy without entropy =     -237.41079063  energy(sigma->0) =     -237.41180128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      1.9866: real time      1.9989
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0299: real time     45.3614
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.3672: real time      4.3938
    MIXING:  cpu time      0.2719: real time      0.2740
    --------------------------------------------
      LOOP:  cpu time     51.6624: real time     52.0349

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.7211746E-02  (-0.7416235E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5049362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.571696      0.000000     -0.743727 electrons x Angstroem
 Tr[quadrupol]     -1366.106746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212775 eV
 added-field ion interaction         17.878978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51469E-01    rms(broyden)= 0.51469E-01
  rms(prec ) = 0.63454E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0134
  3.4214  3.2087  2.4558  2.4558  2.4582  2.2267  0.9407  0.9407  1.7400  1.7400
  1.7811  1.6941  1.2866  1.2866  1.3265  1.3265  0.4863  0.4863  1.2454  0.8476
  0.8476  0.8581  0.7092  0.7092  0.7331  0.7331  0.7087  0.7087  0.1967  0.1967
  0.5085  0.3780  0.3780  0.1125  0.1267  0.1267  0.0768  0.0768  0.0071  0.0010
  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.11073572
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.32315402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15106984
  PAW double counting   =     10796.69411597   -10821.57713153
  entropy T*S    EENTRO =        -0.00433993
  eigenvalues    EBANDS =     -1622.52130703
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40560018 eV

  energy without entropy =     -237.40126025  energy(sigma->0) =     -237.40343022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      1.9831: real time      1.9960
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.5637: real time     51.2513
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3456: real time      4.3742
    MIXING:  cpu time      0.2813: real time      0.2829
    --------------------------------------------
      LOOP:  cpu time     57.1802: real time     57.9110

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.5141356E-02  (-0.2663275E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5105158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.564045      0.000000     -0.740107 electrons x Angstroem
 Tr[quadrupol]     -1366.757992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210708 eV
 added-field ion interaction         17.791942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36286E-01    rms(broyden)= 0.36286E-01
  rms(prec ) = 0.44446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0230
  3.3050  3.2188  2.6446  2.6446  2.4135  2.2429  1.9765  1.9765  1.0816  1.7552
  1.7235  0.6592  0.6592  1.2088  1.2088  1.3575  1.2791  1.2791  0.5407  1.1326
  0.8144  0.8144  0.8235  0.8235  0.7143  0.7050  0.5998  0.5998  0.4803  0.4803
  0.4209  0.4209  0.1562  0.1562  0.1483  0.1483  0.1935  0.0546  0.0849  0.0168
  0.0012  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.02576650
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.77482531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15520203
  PAW double counting   =     10798.02823691   -10822.91262591
  entropy T*S    EENTRO =        -0.00380387
  eigenvalues    EBANDS =     -1621.98281996
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40045883 eV

  energy without entropy =     -237.39665496  energy(sigma->0) =     -237.39855689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      1.9837: real time      1.9968
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     49.8414: real time     50.1836
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3652: real time      4.3944
    MIXING:  cpu time      0.2899: real time      0.2932
    --------------------------------------------
      LOOP:  cpu time     56.4872: real time     56.8750

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9997356E-03  (-0.6855906E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5077994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.565674      0.000000     -0.740878 electrons x Angstroem
 Tr[quadrupol]     -1366.772425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211147 eV
 added-field ion interaction         17.810468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42741E-01    rms(broyden)= 0.42741E-01
  rms(prec ) = 0.52546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0105
  3.3341  3.1532  2.6309  2.6309  1.0604  2.3939  2.2687  0.6543  0.6543  1.7095
  1.7095  1.8067  1.8067  1.4565  1.4565  1.5669  1.5669  0.4431  1.1443  0.8518
  0.8518  0.9322  0.8496  0.8496  0.1475  0.1475  0.2578  0.2578  0.7324  0.7324
  0.5574  0.5574  0.5054  0.5054  0.3152  0.3152  0.3325  0.0377  0.1132  0.0973
  0.0566  0.0015  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.04385411
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.75110440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15500561
  PAW double counting   =     10797.82284164   -10822.70701332
  entropy T*S    EENTRO =        -0.00423147
  eigenvalues    EBANDS =     -1622.02522154
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40145856 eV

  energy without entropy =     -237.39722710  energy(sigma->0) =     -237.39934283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      1.9821: real time      1.9929
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.3506: real time     45.6757
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3501: real time      4.3755
    MIXING:  cpu time      0.3052: real time      0.3066
    --------------------------------------------
      LOOP:  cpu time     51.9950: real time     52.3578

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1738355E-02  (-0.2399537E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5113342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.562431      0.000000     -0.739343 electrons x Angstroem
 Tr[quadrupol]     -1366.816081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210273 eV
 added-field ion interaction         17.773584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34564E-01    rms(broyden)= 0.34564E-01
  rms(prec ) = 0.42310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0202
  3.3568  3.2335  2.6301  2.6301  1.1614  2.4268  2.2252  1.9582  1.7249  1.7249
  1.4690  1.4690  1.6675  1.6084  1.6084  0.5157  0.5157  0.4104  0.6982  0.6982
  1.1406  0.9308  0.9308  0.9334  0.7917  0.7917  0.7618  0.6410  0.6410  0.6717
  0.5538  0.3758  0.3758  0.4074  0.4074  0.1453  0.1453  0.2180  0.0992  0.0992
  0.0849  0.0060  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.00784352
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.71417690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15510351
  PAW double counting   =     10797.72079177   -10822.60479433
  entropy T*S    EENTRO =        -0.00355149
  eigenvalues    EBANDS =     -1622.02534708
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39972021 eV

  energy without entropy =     -237.39616872  energy(sigma->0) =     -237.39794446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      1.9851: real time      1.9949
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     49.5340: real time     49.8668
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3560: real time      4.3852
    MIXING:  cpu time      0.2798: real time      0.2821
    --------------------------------------------
      LOOP:  cpu time     56.1612: real time     56.5353

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4829138E-03  (-0.3918350E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5147420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.557483      0.000000     -0.737002 electrons x Angstroem
 Tr[quadrupol]     -1366.731361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208944 eV
 added-field ion interaction         17.717298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34057E-01    rms(broyden)= 0.34057E-01
  rms(prec ) = 0.41807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9897
  3.2619  3.1267  2.2528  2.2528  2.3336  2.3336  1.1071  2.0113  2.0113  1.5135
  1.5135  0.6289  0.6289  1.2583  1.2583  1.3324  1.3324  1.2215  0.4763  0.6791
  0.6791  0.4369  0.4369  0.5022  0.5022  0.7926  0.7470  0.6631  0.5244  0.5244
  0.5145  0.1462  0.1462  0.1894  0.0758  0.0758  0.0908  0.0003  0.0027  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.95288673
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.50242180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15294620
  PAW double counting   =     10796.63610309   -10821.51826020
  entropy T*S    EENTRO =        -0.00213702
  eigenvalues    EBANDS =     -1622.18276509
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39923729 eV

  energy without entropy =     -237.39710027  energy(sigma->0) =     -237.39816878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      1.9885: real time      1.9986
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     45.3248: real time     45.6599
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3607: real time      4.3854
    MIXING:  cpu time      0.2756: real time      0.2771
    --------------------------------------------
      LOOP:  cpu time     51.9566: real time     52.3279

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2839634E-02  (-0.5670210E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5010575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.558546      0.000000     -0.737505 electrons x Angstroem
 Tr[quadrupol]     -1369.213906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209229 eV
 added-field ion interaction         17.729385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60568E-01    rms(broyden)= 0.60567E-01
  rms(prec ) = 0.74988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0137
  3.2571  3.2571  2.6685  2.6685  2.3833  2.3504  2.0696  2.0696  0.9868  1.5961
  1.5961  0.5830  0.5830  1.2568  1.2568  1.3629  1.3629  1.2579  0.6697  0.6697
  0.3018  0.6660  0.6660  0.7684  0.7684  0.6766  0.6766  0.6972  0.4149  0.4149
  0.4449  0.4449  0.1313  0.1313  0.1920  0.0840  0.0840  0.0887  0.0004  0.0027
  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.96468868
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.36702808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15513946
  PAW double counting   =     10791.66712825   -10816.54012558
  entropy T*S    EENTRO =        -0.00402724
  eigenvalues    EBANDS =     -1621.34226322
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40207693 eV

  energy without entropy =     -237.39804969  energy(sigma->0) =     -237.40006331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      1.9888: real time      1.9984
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     51.6275: real time     51.9849
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3658: real time      4.3909
    MIXING:  cpu time      0.2772: real time      0.2805
    --------------------------------------------
      LOOP:  cpu time     58.2660: real time     58.6616

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2037111E-02  (-0.3227804E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5002047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.551675      0.000000     -0.734253 electrons x Angstroem
 Tr[quadrupol]     -1370.712250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207388 eV
 added-field ion interaction         17.651225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61421E-01    rms(broyden)= 0.61421E-01
  rms(prec ) = 0.75829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  3.2231  3.2231  2.7751  2.7751  2.3881  2.3266  2.0870  2.0870  1.0340  0.9354
  0.9354  1.5836  1.5836  1.2565  1.2565  1.3710  1.3710  0.5205  1.2591  1.0078
  1.0078  0.6548  0.6548  0.7754  0.7754  0.5047  0.5047  0.6875  0.5372  0.5372
  0.1341  0.1341  0.2101  0.2101  0.4037  0.1904  0.0854  0.0854  0.0882  0.0044
  0.0010  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.88836953
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.90871386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16026434
  PAW double counting   =     10789.88716701   -10814.75674888
  entropy T*S    EENTRO =        -0.00400960
  eigenvalues    EBANDS =     -1620.73077915
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40003982 eV

  energy without entropy =     -237.39603021  energy(sigma->0) =     -237.39803502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      1.9871: real time      1.9974
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     51.6599: real time     52.0530
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3561: real time      4.3848
    MIXING:  cpu time      0.2951: real time      0.2968
    --------------------------------------------
      LOOP:  cpu time     58.3046: real time     58.7384

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1231520E-02  (-0.1212566E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5003409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.550030      0.000000     -0.733475 electrons x Angstroem
 Tr[quadrupol]     -1370.781587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206949 eV
 added-field ion interaction         17.632508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61436E-01    rms(broyden)= 0.61436E-01
  rms(prec ) = 0.75830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0166
  3.2208  3.2208  2.7829  2.7829  2.3534  2.4085  2.0920  2.0920  0.9530  0.9470
  0.9470  1.6395  1.6395  1.2629  1.2629  1.3654  1.3654  1.3642  0.5216  0.9691
  0.9691  0.6614  0.6614  0.7893  0.7893  0.5112  0.5112  0.6764  0.5286  0.5286
  0.3132  0.3132  0.4160  0.1539  0.1539  0.1954  0.0965  0.0965  0.0928  0.0520
  0.0124  0.0010  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.87009210
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.91960688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16083207
  PAW double counting   =     10789.77839710   -10814.64785415
  entropy T*S    EENTRO =        -0.00401275
  eigenvalues    EBANDS =     -1620.70106659
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39880830 eV

  energy without entropy =     -237.39479555  energy(sigma->0) =     -237.39680192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      1.9867: real time      1.9977
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     50.0720: real time     50.4640
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3710: real time      4.3975
    MIXING:  cpu time      0.2979: real time      0.2997
    --------------------------------------------
      LOOP:  cpu time     56.7352: real time     57.1665

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1019062E-02  (-0.3071730E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5002640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.552162      0.000000     -0.734484 electrons x Angstroem
 Tr[quadrupol]     -1370.446028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207518 eV
 added-field ion interaction         17.656760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61608E-01    rms(broyden)= 0.61608E-01
  rms(prec ) = 0.75968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0331
  3.3574  3.1766  3.1766  2.9954  2.4275  2.2747  2.0673  2.0673  0.9353  1.7929
  1.7929  0.9201  0.9201  1.3472  1.3472  1.3637  1.3637  1.3642  0.4663  0.9970
  0.9970  0.6984  0.6984  0.8039  0.7435  0.7435  0.5258  0.5258  0.2260  0.6277
  0.6277  0.3752  0.3752  0.4025  0.2072  0.2072  0.1338  0.1338  0.0742  0.1087
  0.0621  0.0025  0.0025  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.89377402
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.71173652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15838268
  PAW double counting   =     10789.17972650   -10814.04806365
  entropy T*S    EENTRO =        -0.00401171
  eigenvalues    EBANDS =     -1620.93230947
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39982736 eV

  energy without entropy =     -237.39581564  energy(sigma->0) =     -237.39782150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      1.9862: real time      1.9995
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.3226: real time     45.6554
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3502: real time      4.3750
    MIXING:  cpu time      0.2767: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     51.9417: real time     52.3139

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1428988E-02  (-0.6578355E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5009238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.561482      0.000000     -0.738894 electrons x Angstroem
 Tr[quadrupol]     -1368.869725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210018 eV
 added-field ion interaction         17.762783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60585E-01    rms(broyden)= 0.60585E-01
  rms(prec ) = 0.74787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0064
  3.4723  3.4723  3.4747  1.4343  1.4343  2.2182  2.2182  0.8333  1.6204  1.5824
  1.5824  1.4601  1.4601  1.3201  1.3201  1.3840  0.5626  1.1859  0.6398  0.6398
  0.8029  0.8029  0.8091  0.6776  0.6776  0.6863  0.5419  0.2123  0.2123  0.3044
  0.3044  0.3507  0.1502  0.1502  0.0909  0.0909  0.0650  0.0072  0.0039  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.99729761
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.98979292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15011740
  PAW double counting   =     10789.72991120   -10814.59934124
  entropy T*S    EENTRO =        -0.00406478
  eigenvalues    EBANDS =     -1621.74979441
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40125635 eV

  energy without entropy =     -237.39719156  energy(sigma->0) =     -237.39922396


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      1.9830: real time      1.9960
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     52.7996: real time     53.1851
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3574: real time      4.3825
    MIXING:  cpu time      0.2686: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     59.4147: real time     59.8428

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5616561E-02  (-0.1068903E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5094355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.556493      0.000000     -0.736533 electrons x Angstroem
 Tr[quadrupol]     -1368.024554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208678 eV
 added-field ion interaction         17.706033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33874E-01    rms(broyden)= 0.33873E-01
  rms(prec ) = 0.41358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0118
  3.5406  3.5406  3.4629  1.3193  1.3193  2.1549  2.1549  0.9341  1.5608  1.5608
  1.7570  1.5783  1.5783  1.2992  1.2992  1.3023  1.2437  1.2437  0.4402  0.9659
  0.6611  0.6611  0.8316  0.6917  0.6917  0.6144  0.5753  0.5753  0.3352  0.3352
  0.2173  0.2173  0.3489  0.1574  0.0863  0.0863  0.0775  0.0540  0.0067  0.0013
  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.94188751
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.25845490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15043280
  PAW double counting   =     10790.79423368   -10815.66578691
  entropy T*S    EENTRO =        -0.00356589
  eigenvalues    EBANDS =     -1622.41879687
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39563979 eV

  energy without entropy =     -237.39207389  energy(sigma->0) =     -237.39385684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      1.9840: real time      1.9978
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     46.5740: real time     46.9096
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      4.3580: real time      4.3860
    MIXING:  cpu time      0.2820: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     53.2050: real time     53.5864

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1506770E-02  (-0.1220861E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5044800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.558722      0.000000     -0.737588 electrons x Angstroem
 Tr[quadrupol]     -1368.140710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209276 eV
 added-field ion interaction         17.731394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47344E-01    rms(broyden)= 0.47344E-01
  rms(prec ) = 0.58030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0386
  3.5702  3.5702  3.4648  2.6271  1.3149  1.3149  2.2031  2.2031  0.7895  1.5354
  1.5354  1.6179  1.6179  1.6612  1.3048  1.3048  0.5442  1.2108  1.2108  0.9795
  0.9795  0.5947  0.5947  0.8050  0.6254  0.6254  0.6457  0.6457  0.5942  0.2946
  0.2946  0.1676  0.1676  0.3494  0.2393  0.1364  0.1019  0.1019  0.0657  0.0068
  0.0032  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.96665041
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.08176492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15048396
  PAW double counting   =     10790.27974228   -10815.15063058
  entropy T*S    EENTRO =        -0.00432155
  eigenvalues    EBANDS =     -1622.62171696
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39714656 eV

  energy without entropy =     -237.39282501  energy(sigma->0) =     -237.39498578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      1.9880: real time      1.9979
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     47.2385: real time     47.6555
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3537: real time      4.3873
    MIXING:  cpu time      0.2877: real time      0.2898
    --------------------------------------------
      LOOP:  cpu time     53.8750: real time     54.3375

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6468419E-03  (-0.3765563E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5054912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.557927      0.000000     -0.737212 electrons x Angstroem
 Tr[quadrupol]     -1368.083745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209063 eV
 added-field ion interaction         17.722340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44091E-01    rms(broyden)= 0.44091E-01
  rms(prec ) = 0.53864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0504
  3.6863  3.6863  3.4077  2.4472  2.4472  2.3865  1.3060  1.3060  0.7985  1.5808
  1.5808  1.7838  1.6665  1.6111  1.6111  0.6580  1.3015  1.3015  1.0840  0.9529
  0.9529  0.3449  0.3449  0.5962  0.5962  0.8018  0.7040  0.7040  0.5371  0.5371
  0.6369  0.5703  0.1405  0.1405  0.3468  0.2613  0.1455  0.0929  0.0490  0.0490
  0.0072  0.0047  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.95780986
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.90904633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15034837
  PAW double counting   =     10790.20939197   -10815.08020528
  entropy T*S    EENTRO =        -0.00425258
  eigenvalues    EBANDS =     -1622.78495652
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39649971 eV

  energy without entropy =     -237.39224714  energy(sigma->0) =     -237.39437343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      1.9845: real time      1.9980
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     45.1091: real time     45.4230
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3575: real time      4.3821
    MIXING:  cpu time      0.2963: real time      0.2982
    --------------------------------------------
      LOOP:  cpu time     51.7551: real time     52.1090

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.7943940E-03  (-0.1399805E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5106061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.555967      0.000000     -0.736284 electrons x Angstroem
 Tr[quadrupol]     -1367.892845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208537 eV
 added-field ion interaction         17.700046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32561E-01    rms(broyden)= 0.32561E-01
  rms(prec ) = 0.39717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0708
  3.7473  3.7473  3.0987  2.7978  2.5163  2.5163  1.1265  1.1265  1.6030  1.6030
  1.8719  1.8089  1.7282  0.6665  0.6665  1.4730  1.4730  1.2808  1.2808  1.1777
  0.5878  0.5878  0.8617  0.8617  0.5781  0.5781  0.7645  0.7645  0.7701  0.6306
  0.5811  0.5811  0.3934  0.3934  0.1105  0.1105  0.2811  0.0643  0.0643  0.1381
  0.0902  0.0055  0.0054  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.93604199
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.12004627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14999835
  PAW double counting   =     10790.69339269   -10815.56486369
  entropy T*S    EENTRO =        -0.00319997
  eigenvalues    EBANDS =     -1622.55143922
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39570532 eV

  energy without entropy =     -237.39250535  energy(sigma->0) =     -237.39410534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      1.9870: real time      2.0001
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.7990: real time     47.1669
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3611: real time      4.3933
    MIXING:  cpu time      0.2774: real time      0.2793
    --------------------------------------------
      LOOP:  cpu time     53.4310: real time     53.8461

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2110447E-02  (-0.9136974E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5073142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.560206      0.000000     -0.738290 electrons x Angstroem
 Tr[quadrupol]     -1367.780561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209675 eV
 added-field ion interaction         17.748268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38105E-01    rms(broyden)= 0.38105E-01
  rms(prec ) = 0.46767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0506
  3.5749  3.1732  3.1732  2.6142  2.4535  2.4535  1.8506  1.8506  2.0181  0.8597
  1.7044  1.3174  1.3174  0.9957  0.9957  0.4798  0.4798  1.1260  1.1260  0.8997
  0.8997  0.9617  0.2597  0.2433  0.2433  0.5558  0.5558  0.7085  0.7085  0.5841
  0.5841  0.3874  0.3068  0.3068  0.0943  0.0943  0.0321  0.0321  0.0016  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.98312603
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.37052285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14898704
  PAW double counting   =     10790.87440173   -10815.74624997
  entropy T*S    EENTRO =        -0.00403027
  eigenvalues    EBANDS =     -1622.34793829
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39781577 eV

  energy without entropy =     -237.39378550  energy(sigma->0) =     -237.39580063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      1.9843: real time      1.9956
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0232: real time     45.3554
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4201: real time      4.4454
    MIXING:  cpu time      1.6494: real time      1.6555
    --------------------------------------------
      LOOP:  cpu time     53.0830: real time     53.4578

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1336701E-01  (-0.3198096E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4672995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.429354      0.000000     -0.676371 electrons x Angstroem
 Tr[quadrupol]     -1390.603883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175980 eV
 added-field ion interaction         16.259754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20111E+00    rms(broyden)= 0.20111E+00
  rms(prec ) = 0.24042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  3.7252  3.3726  3.3726  2.5433  2.3871  2.3871  1.9202  1.9202  1.9651  0.8325
  1.7807  1.3073  1.3073  0.5474  0.5474  1.0087  1.0087  0.3196  1.0644  1.0644
  0.9495  0.9495  0.1834  0.1834  0.5870  0.5870  0.8103  0.8103  0.7781  0.6157
  0.6157  0.0605  0.0086  0.0039  0.0018  0.1026  0.0975  0.3025  0.3025  0.3873
  0.4263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.52830735
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.47248271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.29679628
  PAW double counting   =     10765.09610210   -10789.92274810
  entropy T*S    EENTRO =        -0.00695451
  eigenvalues    EBANDS =     -1616.96787997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38444876 eV

  energy without entropy =     -237.37749425  energy(sigma->0) =     -237.38097150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      1.9767: real time      1.9896
    SETDIJ:  cpu time      1.3739: real time      1.3781
     EDDAV:  cpu time     45.0280: real time     45.3364
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3779: real time      4.4079
    MIXING:  cpu time      0.2788: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time     53.0357: real time     53.3927

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3655854E-02  (-0.6016307E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4950707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.502782      0.000000     -0.711117 electrons x Angstroem
 Tr[quadrupol]     -1377.666461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194525 eV
 added-field ion interaction         17.095043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74232E-01    rms(broyden)= 0.74231E-01
  rms(prec ) = 0.87360E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0681
  3.7122  3.1704  3.1704  2.6999  2.3081  2.3081  2.1727  2.1727  2.0088  2.0088
  1.4872  1.4872  0.8689  1.2761  1.2761  0.5699  1.2081  1.0382  1.0382  1.0302
  0.8355  0.8355  0.5199  0.5199  0.6605  0.6605  0.6270  0.6270  0.1375  0.1375
  0.1857  0.1857  0.0011  0.0007  0.0593  0.0593  0.0906  0.3167  0.3167  0.4323
  0.3186  0.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.34505116
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.53707248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19786729
  PAW double counting   =     10774.86928465   -10799.71424776
  entropy T*S    EENTRO =        -0.00400597
  eigenvalues    EBANDS =     -1621.60208058
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38079291 eV

  energy without entropy =     -237.37678693  energy(sigma->0) =     -237.37878992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      1.9797: real time      1.9904
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.6157: real time     48.9570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3742: real time      4.3994
    MIXING:  cpu time      0.2947: real time      0.2961
    --------------------------------------------
      LOOP:  cpu time     55.2708: real time     55.6495

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9977409E-02  (-0.5524111E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4948553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.483457      0.000000     -0.701973 electrons x Angstroem
 Tr[quadrupol]     -1378.685783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189554 eV
 added-field ion interaction         16.875209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75084E-01    rms(broyden)= 0.75084E-01
  rms(prec ) = 0.88209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0700
  4.0077  3.2326  3.2326  2.8049  2.6097  2.6097  2.0747  2.0747  2.0242  1.6100
  1.6100  1.7385  0.6078  0.6078  1.1252  1.1252  1.1879  1.0483  1.0483  0.8984
  0.8984  0.9448  0.5134  0.5134  0.6499  0.6499  0.6603  0.6603  0.1303  0.1303
  0.5071  0.5071  0.1377  0.1377  0.0019  0.0010  0.0551  0.0551  0.0923  0.3697
  0.3697  0.4313  0.3131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13018826
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.48548927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20922413
  PAW double counting   =     10772.50980408   -10797.35016432
  entropy T*S    EENTRO =        -0.00400691
  eigenvalues    EBANDS =     -1621.44478226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37081550 eV

  energy without entropy =     -237.36680858  energy(sigma->0) =     -237.36881204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      1.9818: real time      1.9915
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     54.0642: real time     54.4645
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3835: real time      4.4101
    MIXING:  cpu time      0.2959: real time      0.2990
    --------------------------------------------
      LOOP:  cpu time     60.7324: real time     61.1722

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.1120464E-02  (-0.2389497E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4949075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.482041      0.000000     -0.701302 electrons x Angstroem
 Tr[quadrupol]     -1378.671133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189192 eV
 added-field ion interaction         16.859093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75455E-01    rms(broyden)= 0.75455E-01
  rms(prec ) = 0.88535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0605
  4.0320  3.3275  3.3275  2.8020  2.5501  2.5501  2.1699  2.1699  1.9900  1.7938
  1.5270  1.5270  0.6088  0.6088  1.1717  1.1717  1.1866  1.0265  1.0265  0.9171
  0.9171  0.9440  0.5103  0.5103  0.6804  0.6804  0.6663  0.6663  0.5010  0.5010
  0.1323  0.1323  0.1362  0.1362  0.4319  0.3630  0.3630  0.3442  0.3442  0.0308
  0.0036  0.0009  0.1032  0.0762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.11443358
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.40541824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20967315
  PAW double counting   =     10772.32259983   -10797.16268655
  entropy T*S    EENTRO =        -0.00400686
  eigenvalues    EBANDS =     -1621.50870075
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36969503 eV

  energy without entropy =     -237.36568817  energy(sigma->0) =     -237.36769160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      1.9831: real time      1.9938
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     52.8371: real time     53.2072
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3754: real time      4.4008
    MIXING:  cpu time      0.2839: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     59.4862: real time     59.8938

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2239974E-02  (-0.4929922E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4950300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.480102      0.000000     -0.700385 electrons x Angstroem
 Tr[quadrupol]     -1378.619834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188697 eV
 added-field ion interaction         16.837044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75136E-01    rms(broyden)= 0.75136E-01
  rms(prec ) = 0.88247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  3.5940  3.0873  3.0873  2.7671  2.7671  2.1038  2.1038  2.0472  1.7336  1.7336
  0.7040  1.4596  1.4596  1.3254  1.3254  0.9225  0.9225  0.9062  0.9062  0.7816
  0.7816  0.5015  0.5015  0.2574  0.5623  0.5623  0.5056  0.5056  0.4687  0.4687
  0.3389  0.3012  0.0945  0.0945  0.1093  0.1093  0.0344  0.0049  0.0049  0.0560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.09287973
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.41305052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20964313
  PAW double counting   =     10772.58109349   -10797.42194869
  entropy T*S    EENTRO =        -0.00400648
  eigenvalues    EBANDS =     -1621.47647653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36745506 eV

  energy without entropy =     -237.36344858  energy(sigma->0) =     -237.36545182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      1.9846: real time      1.9960
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     45.9532: real time     46.2737
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3511: real time      4.3780
    MIXING:  cpu time      0.2648: real time      0.2676
    --------------------------------------------
      LOOP:  cpu time     52.5604: real time     52.9220

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2670315E-01  (-0.4851885E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4993185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.537501      0.000000     -0.727546 electrons x Angstroem
 Tr[quadrupol]     -1371.263788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203617 eV
 added-field ion interaction         17.489991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68196E-01    rms(broyden)= 0.68196E-01
  rms(prec ) = 0.81675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0650
  3.5314  3.1555  3.1555  2.7499  2.7499  2.5986  2.2148  2.2148  1.7171  1.7171
  0.6906  1.4675  1.4675  1.2805  1.2805  1.2285  0.9052  0.9052  0.5531  0.5531
  0.8259  0.8259  0.8737  0.2565  0.5061  0.5061  0.5530  0.5530  0.4706  0.4706
  0.4739  0.4071  0.3437  0.0951  0.0951  0.0921  0.0921  0.0281  0.0485  0.0054
  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.73090686
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.79084508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15011704
  PAW double counting   =     10782.31691394   -10807.17186900
  entropy T*S    EENTRO =        -0.00400995
  eigenvalues    EBANDS =     -1623.68978283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39415821 eV

  energy without entropy =     -237.39014826  energy(sigma->0) =     -237.39215323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      1.9853: real time      1.9948
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     50.1589: real time     50.5289
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3956: real time      4.4248
    MIXING:  cpu time      0.2763: real time      0.2779
    --------------------------------------------
      LOOP:  cpu time     56.8226: real time     57.2330

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2902918E-01  (-0.8669650E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4838870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.560862      0.000000     -0.738601 electrons x Angstroem
 Tr[quadrupol]     -1371.401066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209851 eV
 added-field ion interaction         17.755731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14073E+00    rms(broyden)= 0.14073E+00
  rms(prec ) = 0.17233E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0517
  3.5491  2.9817  2.9817  2.6365  2.6365  2.6665  2.3544  2.3544  1.6268  1.6268
  1.5151  1.5151  0.7224  1.3716  1.2126  1.2126  0.9058  0.9058  0.6123  0.6123
  0.8759  0.8073  0.8073  0.2967  0.6391  0.6391  0.4843  0.4843  0.4872  0.4872
  0.1346  0.1346  0.0861  0.0861  0.0281  0.0038  0.0064  0.0498  0.3333  0.4804
  0.4092  0.4092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.99041211
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.11790262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15472424
  PAW double counting   =     10785.83984315   -10810.69890996
  entropy T*S    EENTRO =        -0.00688335
  eigenvalues    EBANDS =     -1623.64888175
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42318739 eV

  energy without entropy =     -237.41630404  energy(sigma->0) =     -237.41974571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      1.9809: real time      1.9923
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.7010: real time     51.0633
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4076: real time      4.4342
    MIXING:  cpu time      0.2852: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     57.3807: real time     57.7825

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7553245E-02  (-0.7460189E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.548961      0.000000     -0.732969 electrons x Angstroem
 Tr[quadrupol]     -1372.491714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206663 eV
 added-field ion interaction         17.620351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13186E+00    rms(broyden)= 0.13186E+00
  rms(prec ) = 0.16106E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0722
  3.5597  2.9179  2.9179  2.8995  2.5712  2.5712  2.4195  2.4195  1.9176  1.9176
  1.5012  1.5012  0.6165  1.3519  1.3519  1.2681  0.9098  0.9098  0.9993  0.9993
  0.6466  0.6466  0.8564  0.8564  0.7920  0.6330  0.5383  0.5383  0.4595  0.4595
  0.1263  0.1263  0.1753  0.1753  0.0172  0.0061  0.0061  0.0818  0.0818  0.1709
  0.3295  0.4593  0.4000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.85821995
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.22545003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16434384
  PAW double counting   =     10786.75230361   -10811.61200972
  entropy T*S    EENTRO =        -0.00689952
  eigenvalues    EBANDS =     -1623.41055307
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41563415 eV

  energy without entropy =     -237.40873463  energy(sigma->0) =     -237.41218439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      1.9834: real time      1.9937
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     45.0841: real time     45.3993
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3950: real time      4.4221
    MIXING:  cpu time      0.2967: real time      0.2982
    --------------------------------------------
      LOOP:  cpu time     51.7656: real time     52.1199

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1062252E-01  (-0.4456708E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4779170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.554939      0.000000     -0.735798 electrons x Angstroem
 Tr[quadrupol]     -1372.641898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208262 eV
 added-field ion interaction         17.688352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17143E+00    rms(broyden)= 0.17143E+00
  rms(prec ) = 0.21050E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0667
  3.5952  2.8488  2.8488  2.8358  2.5922  2.5922  2.4003  2.4003  1.9858  1.9858
  1.5286  1.5286  0.6413  1.3783  1.3783  1.3452  1.0670  1.0670  0.8440  0.8440
  0.8325  0.8325  0.5795  0.5795  0.1882  0.1882  0.8192  0.4913  0.4913  0.0541
  0.0541  0.0139  0.0008  0.0891  0.0891  0.0629  0.5582  0.5582  0.4015  0.4015
  0.3410  0.5699  0.5699  0.4602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.92462344
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.73614176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16027967
  PAW double counting   =     10785.62943090   -10810.48758441
  entropy T*S    EENTRO =        -0.00621774
  eigenvalues    EBANDS =     -1622.97505756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42625666 eV

  energy without entropy =     -237.42003893  energy(sigma->0) =     -237.42314780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      1.9841: real time      1.9950
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.6417: real time     48.9931
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4104: real time      4.4430
    MIXING:  cpu time      0.2782: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time     55.3208: real time     55.7173

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2662530E-02  (-0.5447744E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4850055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.561262      0.000000     -0.738790 electrons x Angstroem
 Tr[quadrupol]     -1371.019461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209959 eV
 added-field ion interaction         17.760283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14035E+00    rms(broyden)= 0.14035E+00
  rms(prec ) = 0.17124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0842
  3.5202  3.2108  2.8321  2.8321  2.5718  2.5718  2.1829  2.1829  2.1149  1.6974
  1.3256  1.3256  0.6156  1.2996  1.2996  1.2463  1.2463  0.5454  0.5454  0.8622
  0.8622  0.6909  0.6909  0.2105  0.7160  0.6649  0.6649  0.5857  0.3737  0.3737
  0.4609  0.3937  0.2680  0.0942  0.0679  0.0679  0.0043  0.0043  0.0474  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.99485690
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.56231017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15381654
  PAW double counting   =     10786.11137567   -10810.97173008
  entropy T*S    EENTRO =        -0.00691107
  eigenvalues    EBANDS =     -1624.20710272
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42359413 eV

  energy without entropy =     -237.41668306  energy(sigma->0) =     -237.42013860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      1.9815: real time      1.9914
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     46.9120: real time     47.2314
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4065: real time      4.4321
    MIXING:  cpu time      0.2692: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time     53.5762: real time     53.9325

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3450738E-01  (-0.1105583E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4651329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.579571      0.000000     -0.747454 electrons x Angstroem
 Tr[quadrupol]     -1370.067905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214912 eV
 added-field ion interaction         17.968555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24068E+00    rms(broyden)= 0.24068E+00
  rms(prec ) = 0.29357E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0629
  3.3647  3.1578  2.9755  2.6763  2.5546  2.5546  2.1378  2.1378  1.9980  1.7066
  0.6412  1.2872  1.2872  1.3704  1.3704  1.2703  1.2703  0.6013  0.6013  0.8769
  0.8769  0.2558  0.2558  0.6345  0.6345  0.7224  0.7224  0.1659  0.7139  0.0426
  0.0612  0.0612  0.0004  0.0707  0.0176  0.5855  0.3795  0.3795  0.2615  0.4910
  0.4081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19817574
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.47405090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15625721
  PAW double counting   =     10784.91399916   -10809.77210808
  entropy T*S    EENTRO =        -0.00747473
  eigenvalues    EBANDS =     -1625.53731072
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45810151 eV

  energy without entropy =     -237.45062679  energy(sigma->0) =     -237.45436415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      1.9840: real time      1.9945
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     44.4764: real time     44.7955
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3958: real time      4.4325
    MIXING:  cpu time      0.2746: real time      0.2762
    --------------------------------------------
      LOOP:  cpu time     51.1374: real time     51.5053

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1185111E-01  (-0.3347510E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4750055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.576499      0.000000     -0.746000 electrons x Angstroem
 Tr[quadrupol]     -1369.914130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214077 eV
 added-field ion interaction         17.933613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19145E+00    rms(broyden)= 0.19145E+00
  rms(prec ) = 0.23331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0856
  3.3291  3.1444  2.9999  2.9999  2.4354  2.4354  1.9069  1.9069  1.7924  1.7924
  1.8546  1.8546  0.7889  1.4615  1.1672  1.1672  1.1504  1.1504  0.6827  0.6827
  0.9304  0.9304  0.8294  0.8294  0.3197  0.3197  0.7026  0.7026  0.1286  0.0340
  0.0004  0.0500  0.0500  0.0300  0.0798  0.6077  0.3649  0.3649  0.4931  0.4931
  0.2601  0.3710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16406912
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.92874222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15064275
  PAW double counting   =     10785.28345120   -10810.14326005
  entropy T*S    EENTRO =        -0.00588712
  eigenvalues    EBANDS =     -1625.03093489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44625041 eV

  energy without entropy =     -237.44036328  energy(sigma->0) =     -237.44330684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      1.9812: real time      1.9937
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.0097: real time     46.3304
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3767: real time      4.4029
    MIXING:  cpu time      0.2864: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     52.6608: real time     53.0218

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3237351E-01  (-0.2845817E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5009782 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.559283      0.000000     -0.737854 electrons x Angstroem
 Tr[quadrupol]     -1369.503840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209427 eV
 added-field ion interaction         17.737772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68650E-01    rms(broyden)= 0.68648E-01
  rms(prec ) = 0.82003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1100
  4.1174  3.1762  2.8702  2.8702  2.4856  2.4856  2.1242  2.1242  1.9824  1.9824
  0.8521  1.8420  1.6825  1.4083  1.4083  1.1798  1.1798  1.1902  0.6744  0.6744
  0.2771  0.2771  0.9292  0.9292  0.1176  0.0663  0.0535  0.0535  0.0004  0.0280
  0.0798  0.8094  0.8094  0.3359  0.3359  0.2627  0.6995  0.6995  0.6244  0.6244
  0.3767  0.5152  0.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.97287740
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.10460939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14754996
  PAW double counting   =     10787.10562817   -10811.96916952
  entropy T*S    EENTRO =        -0.00402632
  eigenvalues    EBANDS =     -1624.62653800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41387689 eV

  energy without entropy =     -237.40985057  energy(sigma->0) =     -237.41186373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      1.9847: real time      1.9952
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     49.3815: real time     49.9164
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3108: real time      4.4060
    MIXING:  cpu time      0.2960: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     55.9805: real time     56.6226

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.6745209E-02  (-0.8451306E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5008997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.557885      0.000000     -0.737192 electrons x Angstroem
 Tr[quadrupol]     -1369.491006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209052 eV
 added-field ion interaction         17.721872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69062E-01    rms(broyden)= 0.69062E-01
  rms(prec ) = 0.82321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1329
  4.1685  3.0126  3.0126  2.9715  2.4692  2.4692  2.6282  2.6282  2.0198  2.0198
  0.8465  1.7556  1.7556  1.3518  1.3518  1.1344  1.1344  1.2049  1.0571  1.0571
  0.6348  0.6348  0.2843  0.2843  0.8642  0.8642  0.9027  0.1323  0.0560  0.0560
  0.0175  0.0006  0.0796  0.0257  0.3565  0.3565  0.6685  0.6685  0.6381  0.6381
  0.2540  0.4659  0.4659  0.4512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.95735291
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.25110190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14376768
  PAW double counting   =     10787.80345937   -10812.66834950
  entropy T*S    EENTRO =        -0.00401965
  eigenvalues    EBANDS =     -1624.45265140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40713168 eV

  energy without entropy =     -237.40311204  energy(sigma->0) =     -237.40512186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9951
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.9323: real time     49.2854
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3536: real time      4.3801
    MIXING:  cpu time      0.2782: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time     55.5558: real time     55.9468

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7831968E-02  (-0.1801497E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5012078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.551367      0.000000     -0.734108 electrons x Angstroem
 Tr[quadrupol]     -1369.453262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207306 eV
 added-field ion interaction         17.647720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69142E-01    rms(broyden)= 0.69142E-01
  rms(prec ) = 0.82355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1590
  3.9052  3.9052  3.1940  2.7957  2.7957  1.9342  1.9342  2.2892  2.2892  2.2309
  2.2309  1.3209  1.3209  1.3101  1.1998  0.7482  0.7482  0.7305  0.7305  0.3058
  0.2589  0.2589  0.2058  0.9544  0.9544  0.7909  0.7909  0.7955  0.0016  0.0108
  0.0496  0.2068  0.2068  0.3214  0.3214  0.3112  0.4800  0.4800  0.5199  0.5199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.88494660
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.40174384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14307317
  PAW double counting   =     10788.41754683   -10813.28326952
  entropy T*S    EENTRO =        -0.00402066
  eigenvalues    EBANDS =     -1624.22024310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39929971 eV

  energy without entropy =     -237.39527905  energy(sigma->0) =     -237.39728938


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      1.9875: real time      1.9972
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.0378: real time     45.3590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4313: real time      4.4577
    MIXING:  cpu time      0.2671: real time      0.2683
    --------------------------------------------
      LOOP:  cpu time     51.7298: real time     52.0886

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4336479E+00  (-0.2960899E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4150131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.667344      0.000000     -0.788988 electrons x Angstroem
 Tr[quadrupol]     -1369.372755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239460 eV
 added-field ion interaction         18.967023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46519E+00    rms(broyden)= 0.46519E+00
  rms(prec ) = 0.58365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1538
  3.9661  3.9661  3.3509  2.6710  2.6710  2.5497  2.5497  2.3106  2.3106  1.7605
  1.7605  1.4433  1.4433  0.4293  0.4293  1.3268  0.7358  0.7358  1.1952  0.7269
  0.7269  0.9394  0.9394  0.9164  0.1490  0.1490  0.1266  0.0004  0.0192  0.0738
  0.0738  0.6328  0.6328  0.3046  0.3046  0.2692  0.6673  0.5837  0.4929  0.4929
  0.4789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17209634
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.39300858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13511983
  PAW double counting   =     10789.59065490   -10814.45758848
  entropy T*S    EENTRO =        -0.00666965
  eigenvalues    EBANDS =     -1623.93796275
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.83294758 eV

  energy without entropy =     -237.82627793  energy(sigma->0) =     -237.82961275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9959
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     49.8569: real time     50.2005
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4039: real time      4.4311
    MIXING:  cpu time      0.2775: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     56.5298: real time     56.9128

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1251460E+00  (-0.6143227E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4273407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.648387      0.000000     -0.780018 electrons x Angstroem
 Tr[quadrupol]     -1368.046739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234046 eV
 added-field ion interaction         18.751381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42055E+00    rms(broyden)= 0.42055E+00
  rms(prec ) = 0.52283E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1626
  4.0057  3.6611  3.3363  3.3363  2.7745  2.4152  2.4152  2.2977  2.2977  1.4543
  1.4543  1.7384  1.7384  0.5564  0.5564  1.3017  1.3017  1.1023  1.1023  0.5633
  0.5633  0.2406  0.2406  0.9078  0.9078  0.8559  0.2213  0.2213  0.0010  0.0112
  0.0262  0.7040  0.7040  0.6298  0.6298  0.2799  0.2799  0.2104  0.2981  0.5031
  0.5031  0.4827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.96186839
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.81354875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13750739
  PAW double counting   =     10790.08280702   -10814.95075646
  entropy T*S    EENTRO =        -0.00661939
  eigenvalues    EBANDS =     -1626.18347055
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.70780155 eV

  energy without entropy =     -237.70118216  energy(sigma->0) =     -237.70449185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      1.9807: real time      1.9951
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     47.1513: real time     47.4765
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4156: real time      4.4435
    MIXING:  cpu time      0.2870: real time      0.2883
    --------------------------------------------
      LOOP:  cpu time     53.8413: real time     54.2100

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5793099E-02  (-0.1751361E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4206909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.630439      0.000000     -0.771524 electrons x Angstroem
 Tr[quadrupol]     -1369.994970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228977 eV
 added-field ion interaction         18.547209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43371E+00    rms(broyden)= 0.43371E+00
  rms(prec ) = 0.54479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1604
  4.0507  3.6433  3.2711  3.2711  2.8753  2.1628  2.1628  2.2812  2.2812  2.0960
  2.0960  1.2816  1.2816  0.7922  0.7922  1.3282  1.3282  1.2746  1.2746  0.3299
  0.3299  0.9891  0.8997  0.8997  0.2835  0.2835  0.3307  0.3307  0.0018  0.0116
  0.0116  0.7375  0.7375  0.6276  0.6276  0.2051  0.2736  0.2736  0.3229  0.3229
  0.4819  0.5207  0.5207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.76276516
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.29443438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15118944
  PAW double counting   =     10789.93287768   -10814.79759206
  entropy T*S    EENTRO =        -0.00738889
  eigenvalues    EBANDS =     -1625.52542239
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.71359465 eV

  energy without entropy =     -237.70620576  energy(sigma->0) =     -237.70990020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      1.9789: real time      1.9887
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     49.7899: real time     50.1853
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4025: real time      4.4338
    MIXING:  cpu time      0.2983: real time      0.2998
    --------------------------------------------
      LOOP:  cpu time     56.4761: real time     56.9140

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4921472E-01  (-0.3979077E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4147534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.630868      0.000000     -0.771728 electrons x Angstroem
 Tr[quadrupol]     -1370.236050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229097 eV
 added-field ion interaction         18.552092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46590E+00    rms(broyden)= 0.46589E+00
  rms(prec ) = 0.58447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1671
  3.8055  3.7407  3.4165  3.4165  3.0010  2.2975  2.2975  2.3300  2.3300  1.7980
  1.7980  1.2458  1.2458  1.2703  1.2703  1.5482  1.3078  1.3078  0.4189  0.5648
  0.5648  0.2846  1.1004  0.8827  0.8827  0.9699  0.1300  0.2010  0.2010  0.0098
  0.0098  0.0045  0.2998  0.2998  0.2140  0.2402  0.6805  0.6805  0.6816  0.6816
  0.4084  0.5107  0.5107  0.4904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.76752697
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.28552826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15836264
  PAW double counting   =     10789.49442610   -10814.35748297
  entropy T*S    EENTRO =        -0.00655286
  eigenvalues    EBANDS =     -1626.59797178
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.76280937 eV

  energy without entropy =     -237.75625651  energy(sigma->0) =     -237.75953294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      1.9794: real time      1.9894
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     52.4996: real time     52.8857
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4176: real time      4.4428
    MIXING:  cpu time      0.2807: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     59.1840: real time     59.6072

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1326534E-03  (-0.4243725E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4148063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.630895      0.000000     -0.771740 electrons x Angstroem
 Tr[quadrupol]     -1370.234081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229105 eV
 added-field ion interaction         18.552398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46602E+00    rms(broyden)= 0.46602E+00
  rms(prec ) = 0.58458E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2027
  4.6404  3.9495  3.5674  3.3528  3.0842  2.7916  2.2085  2.2085  2.0506  2.0506
  0.9057  1.4495  1.4495  1.5223  1.5223  1.2019  0.9975  0.9975  1.0128  0.8141
  0.8141  0.5425  0.5425  0.5965  0.5965  0.5748  0.1226  0.1226  0.4810  0.3870
  0.3299  0.3299  0.1976  0.1976  0.1683  0.1683  0.1413  0.0089  0.0042  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.76782599
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.28207704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15841447
  PAW double counting   =     10789.48629376   -10814.34933879
  entropy T*S    EENTRO =        -0.00655376
  eigenvalues    EBANDS =     -1626.60191746
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.76294202 eV

  energy without entropy =     -237.75638827  energy(sigma->0) =     -237.75966515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      1.9906: real time      2.0019
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.7611: real time     45.0762
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.4074: real time      4.4344
    MIXING:  cpu time      0.2692: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time     51.4352: real time     51.7900

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3440468E+00  (-0.1385226E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4112261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.731512      0.000000     -0.819352 electrons x Angstroem
 Tr[quadrupol]     -1364.005491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258246 eV
 added-field ion interaction         19.696979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44979E+00    rms(broyden)= 0.44979E+00
  rms(prec ) = 0.57156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1884
  4.5914  4.0199  3.5574  3.3495  3.0777  2.7908  1.0257  2.1802  2.1802  2.0505
  2.0505  1.2824  1.2824  1.5134  1.5134  1.2845  1.2845  1.0421  1.0421  0.5863
  0.5863  0.7768  0.7768  0.2035  0.2035  0.0944  0.0944  0.0014  0.0098  0.0098
  0.1858  0.1858  0.1673  0.3108  0.3108  0.6277  0.6277  0.6010  0.3891  0.4286
  0.4286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88326600
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.41399963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11628526
  PAW double counting   =     10787.99705491   -10812.86058346
  entropy T*S    EENTRO =        -0.00754872
  eigenvalues    EBANDS =     -1627.88587401
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.10698885 eV

  energy without entropy =     -238.09944013  energy(sigma->0) =     -238.10321449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      1.9836: real time      1.9940
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.4359: real time     50.7869
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4547: real time      4.4817
    MIXING:  cpu time      0.2793: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     57.1599: real time     57.5498

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3189815E+00  (-0.4899085E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3562045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.775778      0.000000     -0.840299 electrons x Angstroem
 Tr[quadrupol]     -1362.753787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.271619 eV
 added-field ion interaction         20.200530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64981E+00    rms(broyden)= 0.64981E+00
  rms(prec ) = 0.84007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1642
  4.5883  4.0314  3.3506  3.2897  3.1288  2.7940  2.1845  2.1845  1.9907  1.9907
  1.0093  1.6068  1.6068  1.3079  1.3079  1.2997  1.2997  1.0258  1.0258  0.7894
  0.7894  0.5611  0.5611  0.1234  0.1234  0.1694  0.1694  0.0218  0.0037  0.0127
  0.0127  0.2627  0.2627  0.6164  0.6164  0.6144  0.1910  0.3887  0.3887  0.5134
  0.3411  0.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.37344418
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81089.92405184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11345297
  PAW double counting   =     10785.00512895   -10809.86371151
  entropy T*S    EENTRO =        -0.01071331
  eigenvalues    EBANDS =     -1629.18393060
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.42597036 eV

  energy without entropy =     -238.41525706  energy(sigma->0) =     -238.42061371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      1.9820: real time      1.9937
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.3308: real time     45.6799
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4156: real time      4.4428
    MIXING:  cpu time      0.2809: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     52.0158: real time     52.4055

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.4632108E+00  (-0.1492366E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4146459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.727290      0.000000     -0.817355 electrons x Angstroem
 Tr[quadrupol]     -1360.131970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256988 eV
 added-field ion interaction         19.648954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45754E+00    rms(broyden)= 0.45754E+00
  rms(prec ) = 0.57554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1368
  4.2270  3.5762  3.5762  3.3380  3.1543  2.7551  2.1588  2.1588  1.8929  1.8929
  1.7120  1.7120  0.9926  1.3173  1.3173  1.2510  1.2510  0.9902  0.9902  0.7897
  0.7897  0.3298  0.3298  0.5828  0.5828  0.7195  0.5901  0.5901  0.5335  0.4859
  0.3544  0.3544  0.3953  0.1407  0.1407  0.2163  0.2163  0.2098  0.2098  0.0324
  0.0105  0.0105  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.83649833
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81088.18196172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10998658
  PAW double counting   =     10784.63925644   -10809.49973474
  entropy T*S    EENTRO =        -0.00744830
  eigenvalues    EBANDS =     -1629.92376696
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.96275958 eV

  energy without entropy =     -237.95531128  energy(sigma->0) =     -237.95903543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9990
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.4451: real time     44.7824
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4116: real time      4.4486
    MIXING:  cpu time      0.2967: real time      0.2985
    --------------------------------------------
      LOOP:  cpu time     51.1446: real time     51.5347

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1045587E+00  (-0.2384385E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4263886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.693339      0.000000     -0.801289 electrons x Angstroem
 Tr[quadrupol]     -1363.179231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246985 eV
 added-field ion interaction         19.262735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41009E+00    rms(broyden)= 0.41009E+00
  rms(prec ) = 0.51319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1193
  4.1609  3.5207  3.5207  3.4970  3.1293  2.7687  2.1911  2.1911  1.8951  1.8951
  1.6438  1.6438  1.3344  1.3344  0.8412  1.2648  1.2648  0.9807  0.9807  0.8139
  0.8139  0.5762  0.5762  0.4397  0.4397  0.2844  0.6679  0.6679  0.1421  0.1421
  0.3676  0.3676  0.5328  0.5157  0.4074  0.4074  0.3703  0.2209  0.2209  0.1633
  0.0225  0.0057  0.0115  0.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.46028308
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81089.70319574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11194035
  PAW double counting   =     10786.28708719   -10811.14800449
  entropy T*S    EENTRO =        -0.00651993
  eigenvalues    EBANDS =     -1627.92420217
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.85820090 eV

  energy without entropy =     -237.85168097  energy(sigma->0) =     -237.85494093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      1.9822: real time      1.9937
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.6293: real time     42.9719
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4056: real time      4.5289
    MIXING:  cpu time      0.2766: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time     49.2999: real time     49.7792

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2752234E+00  (-0.9154006E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4501221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.638109      0.000000     -0.775154 electrons x Angstroem
 Tr[quadrupol]     -1364.523685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231136 eV
 added-field ion interaction         18.634464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29522E+00    rms(broyden)= 0.29522E+00
  rms(prec ) = 0.36704E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1724
  3.6453  3.6453  3.4297  3.4297  2.8509  2.8509  2.4819  2.4819  1.9736  1.6855
  1.6855  1.7665  1.5170  1.5170  1.2085  1.0433  1.0433  0.4238  0.5945  0.5945
  0.7747  0.7747  0.1574  0.1574  0.3568  0.3568  0.0420  0.0068  0.0068  0.0050
  0.1224  0.2136  0.2673  0.2673  0.6344  0.6344  0.6463  0.6219  0.5470  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.84786065
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81088.04597405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13232062
  PAW double counting   =     10785.11239887   -10809.97023845
  entropy T*S    EENTRO =        -0.00575418
  eigenvalues    EBANDS =     -1628.71800173
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58297746 eV

  energy without entropy =     -237.57722329  energy(sigma->0) =     -237.58010038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      1.9781: real time      1.9878
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     47.4623: real time     47.7968
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4804: real time      4.5061
    MIXING:  cpu time      0.2674: real time      0.2687
    --------------------------------------------
      LOOP:  cpu time     54.1960: real time     54.5672

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8277272E+00  (-0.3241083E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3674380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.751767      0.000000     -0.828937 electrons x Angstroem
 Tr[quadrupol]     -1365.024268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264323 eV
 added-field ion interaction         19.927396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62120E+00    rms(broyden)= 0.62120E+00
  rms(prec ) = 0.79876E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1910
  4.4159  3.5056  3.3503  3.3503  2.8319  2.8319  2.7788  2.7788  2.2172  1.8655
  1.7408  1.7408  1.4441  1.4441  1.2323  1.0285  1.0285  0.3204  0.5480  0.5480
  0.1987  0.2977  0.2977  0.8965  0.8965  0.0503  0.0004  0.0105  0.0139  0.0437
  0.1648  0.3239  0.3239  0.7070  0.7070  0.5824  0.5824  0.3044  0.4226  0.5034
  0.5034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10760532
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.23878839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13563765
  PAW double counting   =     10787.15508956   -10812.01394773
  entropy T*S    EENTRO =        -0.00891984
  eigenvalues    EBANDS =     -1628.61179205
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.41070469 eV

  energy without entropy =     -238.40178485  energy(sigma->0) =     -238.40624477


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      1.9778: real time      1.9879
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     51.6122: real time     52.0123
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4689: real time      4.4998
    MIXING:  cpu time      0.2770: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time     58.3426: real time     58.7854

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2646971E-02  (-0.3976317E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3676929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.751749      0.000000     -0.828928 electrons x Angstroem
 Tr[quadrupol]     -1364.997470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264318 eV
 added-field ion interaction         19.927182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62157E+00    rms(broyden)= 0.62157E+00
  rms(prec ) = 0.79896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1681
  4.4880  3.5343  3.3541  3.3541  2.8656  2.8656  2.7935  2.7935  2.2275  1.9700
  1.7560  1.7560  1.4390  1.4390  1.0657  1.0657  1.1006  0.8946  0.8946  0.5254
  0.5254  0.2953  0.7818  0.2863  0.2863  0.6489  0.5643  0.5643  0.5450  0.5450
  0.1498  0.1498  0.4327  0.3195  0.3195  0.2461  0.1491  0.0376  0.0020  0.0078
  0.0078  0.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10739723
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.22838536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13578261
  PAW double counting   =     10787.12351320   -10811.98236100
  entropy T*S    EENTRO =        -0.00888630
  eigenvalues    EBANDS =     -1628.61952889
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.40805772 eV

  energy without entropy =     -238.39917142  energy(sigma->0) =     -238.40361457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      1.9750: real time      1.9921
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     51.6183: real time     52.0078
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4702: real time      4.5033
    MIXING:  cpu time      0.2865: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     58.3566: real time     58.7980

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1863039E-01  (-0.2947669E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3676285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.757049      0.000000     -0.831437 electrons x Angstroem
 Tr[quadrupol]     -1364.284097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265920 eV
 added-field ion interaction         19.987482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62430E+00    rms(broyden)= 0.62430E+00
  rms(prec ) = 0.80284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1598
  4.4935  3.4425  3.4425  3.1058  3.1058  2.8468  2.5572  2.5572  2.2461  1.9386
  1.7556  1.7556  1.4480  1.4480  0.7610  0.7610  1.0427  1.0427  1.0528  0.9778
  0.9778  0.3275  0.3267  0.3267  0.2165  0.7452  0.7452  0.4141  0.4141  0.0495
  0.0495  0.0038  0.0101  0.0101  0.2126  0.2126  0.5549  0.5549  0.1325  0.2423
  0.5560  0.5560  0.4517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.16609455
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.03729149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13308383
  PAW double counting   =     10788.84173496   -10813.70444961
  entropy T*S    EENTRO =        -0.00907263
  eigenvalues    EBANDS =     -1628.88119850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.42668810 eV

  energy without entropy =     -238.41761548  energy(sigma->0) =     -238.42215179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      1.9751: real time      1.9883
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     47.1500: real time     47.5154
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4644: real time      4.4926
    MIXING:  cpu time      0.2929: real time      0.2943
    --------------------------------------------
      LOOP:  cpu time     53.8886: real time     54.2969

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.5747472E-02  (-0.2907959E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3677738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.754304      0.000000     -0.830138 electrons x Angstroem
 Tr[quadrupol]     -1364.440396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265089 eV
 added-field ion interaction         19.956249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62266E+00    rms(broyden)= 0.62266E+00
  rms(prec ) = 0.80060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1417
  4.4398  3.5810  3.1590  3.1590  3.1385  2.7376  2.3719  2.3719  2.2019  1.7965
  1.7965  1.8422  0.7518  1.3236  1.3236  1.1520  1.1520  1.2589  0.8243  0.8243
  0.7038  0.7038  0.4353  0.4353  0.2952  0.9184  0.7678  0.7678  0.6151  0.5911
  0.5911  0.1804  0.1804  0.4348  0.3745  0.3745  0.2510  0.1577  0.1243  0.0465
  0.0609  0.0076  0.0076  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13569198
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81089.95370420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13497258
  PAW double counting   =     10788.28554928   -10813.14662682
  entropy T*S    EENTRO =        -0.00886743
  eigenvalues    EBANDS =     -1628.93236681
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.42094063 eV

  energy without entropy =     -238.41207320  energy(sigma->0) =     -238.41650691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9966
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.0486: real time     45.3654
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4938: real time      4.5189
    MIXING:  cpu time      0.2796: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     51.8135: real time     52.1685

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3822090E-01  (-0.6335738E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3647675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.768436      0.000000     -0.836825 electrons x Angstroem
 Tr[quadrupol]     -1364.367062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269377 eV
 added-field ion interaction         20.117008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65411E+00    rms(broyden)= 0.65411E+00
  rms(prec ) = 0.83162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0935
  4.2163  3.4206  3.1529  3.1529  2.7144  2.4427  2.4427  2.3709  0.8169  1.7151
  1.6195  1.6195  1.1378  1.1378  1.3775  1.2510  1.2510  0.4454  0.4454  0.6695
  0.6695  0.2589  0.2589  0.7000  0.7000  0.5791  0.5791  0.6099  0.4961  0.2751
  0.2751  0.2964  0.2697  0.1833  0.0465  0.0506  0.0506  0.0120  0.0120  0.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.29216300
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81088.04823172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12614903
  PAW double counting   =     10783.17575939   -10808.02756408
  entropy T*S    EENTRO =        -0.00964461
  eigenvalues    EBANDS =     -1631.03220334
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.45916153 eV

  energy without entropy =     -238.44951692  energy(sigma->0) =     -238.45433923


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      1.9877: real time      1.9987
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     51.6660: real time     52.0246
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4635: real time      4.4910
    MIXING:  cpu time      0.2681: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     58.3916: real time     58.7901

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7774788E-01  (-0.1327449E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3651337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.742824      0.000000     -0.824705 electrons x Angstroem
 Tr[quadrupol]     -1366.960998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261631 eV
 added-field ion interaction         19.825663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66484E+00    rms(broyden)= 0.66484E+00
  rms(prec ) = 0.83708E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0749
  4.1426  3.5002  3.2395  3.2395  2.7210  2.3003  2.2492  2.2492  1.7609  1.7609
  0.8228  1.5211  1.3002  1.3002  1.3579  1.0997  1.0997  0.5171  0.5171  0.6766
  0.6766  0.2880  0.7271  0.7271  0.2451  0.2451  0.6662  0.5255  0.5255  0.4881
  0.4881  0.3123  0.2767  0.1812  0.1123  0.1123  0.0283  0.0283  0.0189  0.0189
  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.00856407
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81088.08815781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14059228
  PAW double counting   =     10781.08777428   -10805.93264831
  entropy T*S    EENTRO =        -0.00941628
  eigenvalues    EBANDS =     -1630.65253269
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.38141365 eV

  energy without entropy =     -238.37199737  energy(sigma->0) =     -238.37670551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      1.9872: real time      1.9978
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     43.8587: real time     44.1639
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4152: real time      4.4447
    MIXING:  cpu time      0.2773: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     50.5452: real time     50.8918

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4623904E+00  (-0.1415816E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4129239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.697760      0.000000     -0.803381 electrons x Angstroem
 Tr[quadrupol]     -1365.595772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248276 eV
 added-field ion interaction         19.313032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46415E+00    rms(broyden)= 0.46415E+00
  rms(prec ) = 0.58282E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0866
  4.0958  3.4940  3.2037  3.2037  2.8640  2.2875  2.2494  2.2494  1.8341  1.8341
  1.3156  1.3156  1.5398  1.3059  1.3059  0.8276  1.2130  0.6337  0.6337  0.8401
  0.8401  0.3871  0.7621  0.4750  0.4750  0.5976  0.5976  0.6018  0.6018  0.2196
  0.2196  0.4782  0.3687  0.2648  0.1613  0.1613  0.0473  0.0473  0.0016  0.0155
  0.0155  0.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.50928857
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.85981543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12701374
  PAW double counting   =     10788.87172238   -10813.73164317
  entropy T*S    EENTRO =        -0.00686151
  eigenvalues    EBANDS =     -1626.89313866
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.91902327 eV

  energy without entropy =     -237.91216176  energy(sigma->0) =     -237.91559251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      1.9861: real time      1.9965
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.1396: real time     50.4836
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4067: real time      4.4342
    MIXING:  cpu time      0.2805: real time      0.2821
    --------------------------------------------
      LOOP:  cpu time     56.8194: real time     57.2030

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8585645E-01  (-0.1273618E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4248746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.685845      0.000000     -0.797743 electrons x Angstroem
 Tr[quadrupol]     -1366.443299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244803 eV
 added-field ion interaction         19.177483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41772E+00    rms(broyden)= 0.41772E+00
  rms(prec ) = 0.52013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0851
  4.0723  3.5119  3.2325  3.2325  2.8185  1.4087  2.5216  2.1961  2.1961  1.8206
  1.7379  1.7379  1.3527  1.3527  1.3852  1.3852  1.2054  0.5614  0.5614  0.3364
  0.6663  0.6663  0.7672  0.2511  0.2511  0.5299  0.5299  0.6088  0.6088  0.5533
  0.5141  0.5141  0.3885  0.2796  0.2796  0.2730  0.0982  0.1620  0.0216  0.0216
  0.0130  0.0130  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.37721201
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.10471241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13559925
  PAW double counting   =     10790.18115711   -10815.04139456
  entropy T*S    EENTRO =        -0.00664522
  eigenvalues    EBANDS =     -1626.43879381
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.83316682 eV

  energy without entropy =     -237.82652161  energy(sigma->0) =     -237.82984422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      1.9857: real time      1.9980
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.1255: real time     47.4884
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4046: real time      4.4290
    MIXING:  cpu time      0.2981: real time      0.2995
    --------------------------------------------
      LOOP:  cpu time     53.8205: real time     54.2214

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3031967E+00  (-0.2935198E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4512839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.634070      0.000000     -0.773243 electrons x Angstroem
 Tr[quadrupol]     -1364.110268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229998 eV
 added-field ion interaction         18.588519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29411E+00    rms(broyden)= 0.29411E+00
  rms(prec ) = 0.36613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0956
  4.5120  3.5487  3.3255  3.3255  2.8116  1.3637  2.4621  2.2123  2.2123  1.7613
  1.7613  1.6916  1.3966  1.3966  1.1795  1.1795  0.5739  0.5739  1.2286  0.7632
  0.7632  0.3419  0.8881  0.7998  0.7998  0.2806  0.2806  0.3330  0.3330  0.5660
  0.5660  0.6042  0.6042  0.5127  0.4282  0.2509  0.2509  0.1524  0.0588  0.0346
  0.0346  0.0120  0.0120  0.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.80305394
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.36320137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12744065
  PAW double counting   =     10791.99311454   -10816.86060871
  entropy T*S    EENTRO =        -0.00582712
  eigenvalues    EBANDS =     -1626.28835281
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52997008 eV

  energy without entropy =     -237.52414295  energy(sigma->0) =     -237.52705652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      1.9835: real time      1.9934
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.5436: real time     49.8762
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3484: real time      4.3790
    MIXING:  cpu time      0.2761: real time      0.2778
    --------------------------------------------
      LOOP:  cpu time     56.1585: real time     56.5333

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1249873E+00  (-0.3272602E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5017745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.570373      0.000000     -0.743101 electrons x Angstroem
 Tr[quadrupol]     -1364.054487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212416 eV
 added-field ion interaction         17.863926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60302E-01    rms(broyden)= 0.60292E-01
  rms(prec ) = 0.73178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0462
  3.8679  3.1743  3.1743  2.2838  2.2838  2.4915  2.4915  2.2883  1.7873  1.7873
  0.8968  0.6315  0.6315  1.2658  1.2658  1.3039  1.1259  1.1259  1.0038  0.4786
  0.4786  0.6889  0.6889  0.8053  0.2863  0.5762  0.5762  0.4628  0.4628  0.4093
  0.2855  0.2855  0.1596  0.0710  0.0710  0.1181  0.0301  0.0151  0.0085  0.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.09604218
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81089.59007627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13856908
  PAW double counting   =     10792.17025588   -10817.03867271
  entropy T*S    EENTRO =        -0.00420005
  eigenvalues    EBANDS =     -1626.24131163
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40498273 eV

  energy without entropy =     -237.40078268  energy(sigma->0) =     -237.40288270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      1.9838: real time      1.9955
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.9611: real time     48.3517
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3609: real time      4.3874
    MIXING:  cpu time      0.2668: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time     54.5787: real time     55.0088

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2351375E-02  (-0.3437489E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5091672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.564191      0.000000     -0.740176 electrons x Angstroem
 Tr[quadrupol]     -1365.187793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210747 eV
 added-field ion interaction         17.793598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42414E-01    rms(broyden)= 0.42413E-01
  rms(prec ) = 0.50799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0622
  3.9609  3.4731  2.8189  2.8189  2.5433  2.5433  2.4515  2.1073  2.1073  1.8296
  1.4719  1.4719  0.8470  1.2557  1.2557  0.9984  0.9984  0.9810  0.8307  0.6749
  0.6749  0.4066  0.4066  0.3297  0.4047  0.4047  0.5449  0.5449  0.4555  0.4555
  0.3631  0.3098  0.3098  0.0812  0.1511  0.1511  0.0359  0.0359  0.0233  0.0080
  0.0135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.02738354
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.11461412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14772857
  PAW double counting   =     10798.10606002   -10822.98443151
  entropy T*S    EENTRO =        -0.00407747
  eigenvalues    EBANDS =     -1623.64979393
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40733410 eV

  energy without entropy =     -237.40325663  energy(sigma->0) =     -237.40529537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      1.9803: real time      1.9925
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     48.9447: real time     49.2778
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3547: real time      4.3802
    MIXING:  cpu time      0.2783: real time      0.2800
    --------------------------------------------
      LOOP:  cpu time     55.5655: real time     55.9380

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5119413E-02  (-0.4733187E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5103345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.554286      0.000000     -0.735489 electrons x Angstroem
 Tr[quadrupol]     -1367.298238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208087 eV
 added-field ion interaction         17.680932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39576E-01    rms(broyden)= 0.39576E-01
  rms(prec ) = 0.46920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0766
  4.3095  3.3330  2.6939  2.6939  2.6698  2.4353  2.4353  2.4723  1.9288  1.9288
  1.8036  1.4179  1.4179  0.7788  1.1717  1.1717  1.0240  0.8065  0.8065  0.4358
  0.4358  0.8652  0.8652  0.4948  0.4948  0.6426  0.6426  0.4853  0.4853  0.4638
  0.3365  0.3365  0.1422  0.1422  0.2607  0.0277  0.0277  0.0035  0.0064  0.0384
  0.1434  0.1434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.91737810
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.33616467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15716335
  PAW double counting   =     10798.88054787   -10823.75915034
  entropy T*S    EENTRO =        -0.00372382
  eigenvalues    EBANDS =     -1622.32267599
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40221469 eV

  energy without entropy =     -237.39849087  energy(sigma->0) =     -237.40035278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      1.9842: real time      1.9967
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     52.4985: real time     52.8804
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3509: real time      4.3855
    MIXING:  cpu time      0.2877: real time      0.2893
    --------------------------------------------
      LOOP:  cpu time     59.1280: real time     59.5585

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2915305E-02  (-0.2553715E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5135812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.548088      0.000000     -0.732556 electrons x Angstroem
 Tr[quadrupol]     -1367.906038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206431 eV
 added-field ion interaction         17.610424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37062E-01    rms(broyden)= 0.37062E-01
  rms(prec ) = 0.43958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0997
  4.5615  3.3939  2.7944  2.7944  2.8356  2.5918  2.5918  2.5375  1.8913  1.8913
  1.8030  1.4603  1.4603  1.2258  1.2258  0.6405  0.6405  1.1591  0.7389  0.7389
  0.3282  0.4975  0.4975  0.8746  0.8746  0.7198  0.7198  0.5605  0.5605  0.5250
  0.5250  0.3787  0.3787  0.1241  0.1241  0.1414  0.1414  0.0194  0.0194  0.0021
  0.0111  0.1692  0.1189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.84852618
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.53409908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15945247
  PAW double counting   =     10798.71973067   -10823.59796569
  entropy T*S    EENTRO =        -0.00259088
  eigenvalues    EBANDS =     -1622.05676386
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39929938 eV

  energy without entropy =     -237.39670851  energy(sigma->0) =     -237.39800395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      1.9860: real time      1.9981
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.0644: real time     45.3744
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3480: real time      4.3745
    MIXING:  cpu time      0.2990: real time      0.3006
    --------------------------------------------
      LOOP:  cpu time     51.7035: real time     52.0538

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2415911E-02  (-0.3411555E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5143481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.543591      0.000000     -0.730428 electrons x Angstroem
 Tr[quadrupol]     -1368.631242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205233 eV
 added-field ion interaction         17.559260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37634E-01    rms(broyden)= 0.37634E-01
  rms(prec ) = 0.44707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1307
  4.8121  3.5899  3.0386  3.0386  2.8765  2.5226  2.5226  2.3429  2.0205  1.9172
  1.9172  1.5349  1.5349  0.6209  0.6209  1.2467  1.2467  1.2648  1.2648  0.3207
  0.4678  0.4678  0.7480  0.7480  0.8577  0.8577  0.8252  0.6513  0.6513  0.5516
  0.5516  0.3821  0.3821  0.4404  0.1926  0.1926  0.0717  0.0717  0.0103  0.0065
  0.0263  0.0263  0.1704  0.1443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.79855981
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.65686620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16124910
  PAW double counting   =     10798.99691798   -10823.87515772
  entropy T*S    EENTRO =        -0.00219067
  eigenvalues    EBANDS =     -1621.88380658
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39688347 eV

  energy without entropy =     -237.39469280  energy(sigma->0) =     -237.39578814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      1.9833: real time      1.9967
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.8013: real time     50.1911
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3620: real time      4.3884
    MIXING:  cpu time      0.2752: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     56.4278: real time     56.8588

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1102111E-02  (-0.6744991E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5145093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.541544      0.000000     -0.729459 electrons x Angstroem
 Tr[quadrupol]     -1368.982723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204689 eV
 added-field ion interaction         17.535978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38069E-01    rms(broyden)= 0.38069E-01
  rms(prec ) = 0.45166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1006
  4.5500  3.5753  3.1363  3.1363  2.7087  2.4103  2.1358  2.0047  2.0047  1.8050
  1.8050  1.5442  1.5442  0.6872  0.6872  1.1223  0.3384  0.3834  0.3834  0.8109
  0.8109  0.8075  0.8075  0.5832  0.5832  0.5519  0.5519  0.5688  0.5688  0.2197
  0.2839  0.2839  0.2164  0.1196  0.1196  0.0092  0.0092  0.0046  0.0395  0.1117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.77582132
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.73794166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16283356
  PAW double counting   =     10799.22898279   -10824.10747328
  entropy T*S    EENTRO =        -0.00210962
  eigenvalues    EBANDS =     -1621.78030527
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39578136 eV

  energy without entropy =     -237.39367174  energy(sigma->0) =     -237.39472655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      1.9847: real time      1.9971
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     45.3573: real time     45.7220
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3458: real time      4.3796
    MIXING:  cpu time      0.2635: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time     51.9580: real time     52.3707

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1764338E-03  (-0.9015161E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5154573 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.539740      0.000000     -0.728606 electrons x Angstroem
 Tr[quadrupol]     -1368.737239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204210 eV
 added-field ion interaction         17.515453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38841E-01    rms(broyden)= 0.38841E-01
  rms(prec ) = 0.46397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1142
  4.6289  3.6725  3.1518  3.1518  2.7091  2.4069  2.1483  2.0555  2.0555  1.9005
  1.9005  1.5269  1.5269  0.7040  0.7040  1.2423  1.2423  0.7921  0.7921  0.7937
  0.7937  0.3370  0.3804  0.3804  0.5462  0.5462  0.6097  0.6097  0.4768  0.4768
  0.1846  0.2944  0.2944  0.2177  0.1242  0.1242  0.0239  0.0050  0.0050  0.0491
  0.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.75577616
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.52393560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16120134
  PAW double counting   =     10799.14537094   -10824.02356877
  entropy T*S    EENTRO =        -0.00200947
  eigenvalues    EBANDS =     -1621.97320320
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39595780 eV

  energy without entropy =     -237.39394833  energy(sigma->0) =     -237.39495306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time      1.9859: real time      1.9970
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.2765: real time     48.6462
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3592: real time      4.3876
    MIXING:  cpu time      0.2763: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     54.9041: real time     55.3149

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8014309E-03  (-0.4139430E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5166213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.538558      0.000000     -0.728046 electrons x Angstroem
 Tr[quadrupol]     -1368.391314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203897 eV
 added-field ion interaction         17.502006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40762E-01    rms(broyden)= 0.40762E-01
  rms(prec ) = 0.49145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1321
  4.6332  3.7436  3.1257  3.1257  2.8060  2.3265  2.3265  2.3438  1.8777  1.8777
  1.5459  1.5459  1.6332  1.6332  0.6625  0.6625  1.1622  1.1622  1.1704  0.3581
  0.7815  0.7815  0.7227  0.7227  0.5935  0.5935  0.3865  0.3865  0.5654  0.5654
  0.4377  0.2910  0.2910  0.2128  0.1041  0.1041  0.0574  0.0574  0.0102  0.0057
  0.0366  0.1167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.74264250
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.15921483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16045333
  PAW double counting   =     10798.85421503   -10823.73104540
  entropy T*S    EENTRO =        -0.00185173
  eigenvalues    EBANDS =     -1622.32636894
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39675923 eV

  energy without entropy =     -237.39490750  energy(sigma->0) =     -237.39583336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time      1.9839: real time      1.9976
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.2039: real time     44.5174
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3549: real time      4.3800
    MIXING:  cpu time      0.2872: real time      0.2886
    --------------------------------------------
      LOOP:  cpu time     50.8359: real time     51.1896

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1342306E-03  (-0.1599223E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5157509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.540109      0.000000     -0.728781 electrons x Angstroem
 Tr[quadrupol]     -1368.462073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204308 eV
 added-field ion interaction         17.519658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39019E-01    rms(broyden)= 0.39019E-01
  rms(prec ) = 0.46821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  4.5428  3.7513  3.1572  3.1572  2.8149  2.6285  2.4642  2.1120  1.8850  1.8850
  1.8391  1.8391  1.5603  1.5603  0.6659  0.6659  1.2424  1.2424  1.0889  0.3734
  0.8574  0.8574  0.3965  0.3965  0.8042  0.8042  0.5660  0.5660  0.7013  0.5753
  0.5753  0.3641  0.3207  0.2136  0.2136  0.0738  0.1204  0.1204  0.0329  0.0329
  0.0041  0.0225  0.1124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.75988306
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.37133870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16022917
  PAW double counting   =     10799.00702382   -10823.88477578
  entropy T*S    EENTRO =        -0.00198402
  eigenvalues    EBANDS =     -1622.13007334
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39662500 eV

  energy without entropy =     -237.39464097  energy(sigma->0) =     -237.39563298


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time      1.9833: real time      1.9950
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     42.0933: real time     42.4060
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      4.3669: real time      4.3999
    MIXING:  cpu time      0.2880: real time      0.2923
    --------------------------------------------
      LOOP:  cpu time     48.7381: real time     49.0998

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2851314E-03  (-0.1283794E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5148838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.542215      0.000000     -0.729777 electrons x Angstroem
 Tr[quadrupol]     -1368.425092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204867 eV
 added-field ion interaction         17.543614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37956E-01    rms(broyden)= 0.37956E-01
  rms(prec ) = 0.45336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1711
  4.9303  3.7690  3.4128  2.7567  2.6747  2.6747  2.4226  2.2714  2.2714  1.9324
  1.9324  1.7291  1.7291  1.5455  1.5455  0.6100  0.6100  1.2897  1.2897  0.3775
  0.9419  0.9419  1.0048  0.6043  0.6043  0.2689  0.2689  0.7677  0.6709  0.6709
  0.5364  0.5364  0.2767  0.2767  0.3748  0.2515  0.2515  0.2485  0.1394  0.0370
  0.0494  0.0134  0.0134  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.78327960
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.24978655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16039512
  PAW double counting   =     10798.86600912   -10823.74303458
  entropy T*S    EENTRO =        -0.00203261
  eigenvalues    EBANDS =     -1622.27615103
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39691013 eV

  energy without entropy =     -237.39487752  energy(sigma->0) =     -237.39589382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time      1.9776: real time      1.9913
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     48.6162: real time     48.9734
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3521: real time      4.3777
    MIXING:  cpu time      0.2797: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     55.2325: real time     55.6303

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4175347E-02  (-0.3002628E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5204367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.538987      0.000000     -0.728250 electrons x Angstroem
 Tr[quadrupol]     -1366.904991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204011 eV
 added-field ion interaction         17.506895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48707E-01    rms(broyden)= 0.48707E-01
  rms(prec ) = 0.59716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1550
  3.9499  3.3862  3.3862  3.4207  2.8150  2.2575  2.0816  2.0816  2.1205  1.9410
  1.9410  1.7995  1.7995  1.3516  1.2496  1.2496  0.4504  0.4115  0.4115  0.8220
  0.8220  0.3978  0.3978  0.7842  0.7842  0.7521  0.7110  0.4550  0.4550  0.4341
  0.3497  0.2714  0.1989  0.1989  0.1371  0.0436  0.0507  0.0198  0.0045  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.74741675
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.59472254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15122393
  PAW double counting   =     10799.44962224   -10824.32949017
  entropy T*S    EENTRO =        -0.00079419
  eigenvalues    EBANDS =     -1622.88875229
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40108547 eV

  energy without entropy =     -237.40029128  energy(sigma->0) =     -237.40068838


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9948
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.3282: real time     48.6709
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3589: real time      4.3829
    MIXING:  cpu time      0.2670: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time     54.9456: real time     55.3256

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.9347348E-02  (-0.5002429E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5186019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.509286      0.000000     -0.714195 electrons x Angstroem
 Tr[quadrupol]     -1370.212034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196212 eV
 added-field ion interaction         17.169024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45809E-01    rms(broyden)= 0.45809E-01
  rms(prec ) = 0.56650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
  4.5535  3.4220  3.2964  3.2964  2.4092  2.4092  2.5498  2.3139  2.0823  2.0823
  2.0445  1.7606  1.7606  1.3223  1.2207  1.2207  0.4833  0.4833  0.2823  0.8978
  0.8978  0.5279  0.5279  0.8613  0.8613  0.7136  0.7136  0.2590  0.2590  0.5196
  0.2392  0.2392  0.3965  0.3965  0.2958  0.1352  0.0428  0.0479  0.0087  0.0185
  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.41734424
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.00239307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16006282
  PAW double counting   =     10794.97391893   -10819.83719739
  entropy T*S    EENTRO =        -0.00085624
  eigenvalues    EBANDS =     -1622.16702823
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39173813 eV

  energy without entropy =     -237.39088189  energy(sigma->0) =     -237.39131001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time      1.9773: real time      1.9886
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     46.7316: real time     47.1242
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3468: real time      4.3772
    MIXING:  cpu time      0.2783: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     53.3408: real time     53.7766

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1160015E-01  (-0.4484620E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5200777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.494540      0.000000     -0.707217 electrons x Angstroem
 Tr[quadrupol]     -1372.511405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192397 eV
 added-field ion interaction         17.001278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47256E-01    rms(broyden)= 0.47256E-01
  rms(prec ) = 0.58534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1685
  4.4730  3.7508  3.2827  3.2827  2.3464  2.3464  2.5814  2.5220  2.0000  2.0000
  2.0773  1.7666  1.7666  1.2908  1.2908  1.0683  1.0683  1.0485  0.9249  0.9249
  0.3845  0.3845  0.3144  0.3144  0.5523  0.5523  0.7178  0.7178  0.7101  0.3218
  0.3218  0.1274  0.4347  0.4347  0.3909  0.2952  0.1492  0.0437  0.0644  0.0148
  0.0124  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.25341427
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.21611989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17486247
  PAW double counting   =     10795.83184529   -10820.69921131
  entropy T*S    EENTRO =        -0.00055877
  eigenvalues    EBANDS =     -1618.78878083
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38013798 eV

  energy without entropy =     -237.37957920  energy(sigma->0) =     -237.37985859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time      1.9777: real time      1.9893
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     51.6064: real time     51.9869
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.3634: real time      4.3914
    MIXING:  cpu time      0.2870: real time      0.2891
    --------------------------------------------
      LOOP:  cpu time     58.2408: real time     58.6631

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1826799E-02  (-0.9067219E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5217966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.485156      0.000000     -0.702777 electrons x Angstroem
 Tr[quadrupol]     -1372.424631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189988 eV
 added-field ion interaction         16.894535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51022E-01    rms(broyden)= 0.51022E-01
  rms(prec ) = 0.62917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1746
  4.3351  3.7742  3.2624  3.2624  2.5011  2.5011  2.5166  2.4246  2.4246  2.0676
  2.0676  1.7509  1.5715  1.5715  1.2316  1.2316  0.9243  0.9243  0.3274  0.3274
  0.3541  0.3541  0.5963  0.5963  0.9225  0.9225  0.6251  0.6251  0.7308  0.7308
  0.6633  0.5467  0.3905  0.3905  0.3973  0.2816  0.1470  0.0795  0.0758  0.0478
  0.0178  0.0101  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.14907926
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.80044294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18092966
  PAW double counting   =     10797.69630117   -10822.57064404
  entropy T*S    EENTRO =        -0.00001518
  eigenvalues    EBANDS =     -1617.09792991
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37831118 eV

  energy without entropy =     -237.37829600  energy(sigma->0) =     -237.37830359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time      1.9765: real time      1.9890
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     53.4088: real time     53.7802
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3597: real time      4.3841
    MIXING:  cpu time      0.2971: real time      0.2985
    --------------------------------------------
      LOOP:  cpu time     60.0485: real time     60.4583

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1319123E-02  (-0.2481000E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5220913 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.485612      0.000000     -0.702993 electrons x Angstroem
 Tr[quadrupol]     -1371.911528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190105 eV
 added-field ion interaction         16.899723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51967E-01    rms(broyden)= 0.51967E-01
  rms(prec ) = 0.63848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1912
  4.0989  4.0989  3.2867  3.2867  2.6005  2.6005  2.6313  2.4243  2.4243  2.0279
  2.0279  1.9459  1.6351  1.4859  1.4859  1.0964  1.0964  1.0263  1.0263  0.3495
  0.3495  0.3059  0.3059  0.9219  0.9219  0.9501  0.5417  0.5417  0.8186  0.3834
  0.3834  0.6848  0.6954  0.4345  0.4345  0.3935  0.3168  0.0852  0.1457  0.0703
  0.0458  0.0129  0.0119  0.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.15415055
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.03166157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18082524
  PAW double counting   =     10798.35930129   -10823.23640798
  entropy T*S    EENTRO =        -0.00000549
  eigenvalues    EBANDS =     -1616.87024315
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37963030 eV

  energy without entropy =     -237.37962481  energy(sigma->0) =     -237.37962755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time      1.9790: real time      1.9911
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     48.0437: real time     48.3770
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3592: real time      4.3890
    MIXING:  cpu time      0.2768: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time     54.6663: real time     55.0432

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3023271E-02  (-0.7816219E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5231263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459024      0.000000     -0.690411 electrons x Angstroem
 Tr[quadrupol]     -1371.443866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183361 eV
 added-field ion interaction         16.597262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54443E-01    rms(broyden)= 0.54443E-01
  rms(prec ) = 0.66149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2209
  4.4446  4.3685  2.9952  2.9952  2.8094  2.8094  2.5029  2.5029  1.9875  1.9875
  1.9204  1.9204  1.4855  1.4855  1.2565  1.1782  1.1782  0.8848  0.8848  0.3179
  0.3179  0.3997  0.3997  0.8916  0.5377  0.5377  0.7601  0.6207  0.6207  0.4457
  0.4457  0.3581  0.2596  0.1153  0.0593  0.0806  0.0236  0.0236  0.0089  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85843313
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.11873176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18870232
  PAW double counting   =     10799.07431440   -10823.95804451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1616.49173795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38265357 eV

  energy without entropy =     -237.38265357  energy(sigma->0) =     -237.38265357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time      1.9730: real time      1.9849
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.3305: real time     48.6807
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3539: real time      4.3814
    MIXING:  cpu time      0.2666: real time      0.2685
    --------------------------------------------
      LOOP:  cpu time     54.9300: real time     55.3216

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1978652E-02  (-0.3606490E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5228779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461904      0.000000     -0.691774 electrons x Angstroem
 Tr[quadrupol]     -1372.590219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184086 eV
 added-field ion interaction         16.630026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55165E-01    rms(broyden)= 0.55165E-01
  rms(prec ) = 0.66781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2072
  4.3887  4.3887  2.9817  2.9817  2.9068  2.9068  2.5240  2.5240  1.9643  1.9643
  1.9428  1.9428  1.5016  1.4005  1.4005  1.1988  1.1988  0.8695  0.8695  0.3148
  0.3148  0.3899  0.3899  0.8522  0.8522  0.5403  0.5403  0.5729  0.5729  0.6295
  0.3665  0.3665  0.3350  0.2793  0.1226  0.0808  0.0578  0.0081  0.0201  0.0201
  0.0144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89047319
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.41123011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19153743
  PAW double counting   =     10799.68467971   -10824.56890581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1615.23164013
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38067492 eV

  energy without entropy =     -237.38067492  energy(sigma->0) =     -237.38067492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time      1.9756: real time      1.9878
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     51.6048: real time     51.9778
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3928: real time      4.4268
    MIXING:  cpu time      0.3299: real time      0.3317
    --------------------------------------------
      LOOP:  cpu time     58.3094: real time     58.7304

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.7531640E-03  (-0.7618630E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5231879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460211      0.000000     -0.690973 electrons x Angstroem
 Tr[quadrupol]     -1372.600215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183660 eV
 added-field ion interaction         16.610772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55931E-01    rms(broyden)= 0.55931E-01
  rms(prec ) = 0.67517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2351
  4.8365  4.1244  2.9078  2.9078  2.8128  2.8128  2.6003  2.6003  2.2869  2.2869
  1.9399  1.9399  1.8235  1.8235  1.4841  1.3433  1.0033  1.0033  0.8920  0.8920
  0.4137  0.4137  0.8431  0.6815  0.6815  0.2566  0.2566  0.5339  0.5339  0.6431
  0.5513  0.4301  0.4301  0.3175  0.2467  0.1178  0.0743  0.0551  0.0115  0.0228
  0.0228  0.0138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87164461
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.84764138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19300151
  PAW double counting   =     10799.74908903   -10824.63400600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1614.77792666
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38142808 eV

  energy without entropy =     -237.38142808  energy(sigma->0) =     -237.38142808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time      2.0099: real time      2.0222
    SETDIJ:  cpu time      0.1859: real time      0.1892
     EDDAV:  cpu time     46.5469: real time     46.8935
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3488: real time      4.3738
    MIXING:  cpu time      0.2869: real time      0.2883
    --------------------------------------------
      LOOP:  cpu time     53.3788: real time     53.7673

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.8018511E-04  (-0.3988326E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5229449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460502      0.000000     -0.691110 electrons x Angstroem
 Tr[quadrupol]     -1372.696618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183733 eV
 added-field ion interaction         16.614074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55082E-01    rms(broyden)= 0.55082E-01
  rms(prec ) = 0.66722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  5.0679  3.9151  3.9151  2.9902  2.9902  2.8528  2.8528  2.5299  2.5299  2.0612
  2.0612  1.8574  1.8574  1.9186  1.4206  1.4206  1.1124  1.1124  0.3761  0.3761
  0.2559  0.9447  0.8324  0.6575  0.6575  0.6468  0.6468  0.6854  0.6854  0.3886
  0.3886  0.5960  0.4995  0.2996  0.2144  0.1373  0.1373  0.0659  0.0659  0.0793
  0.0087  0.0087  0.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87487401
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.45418100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19073465
  PAW double counting   =     10799.45778122   -10824.34132522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1615.17380274
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38150827 eV

  energy without entropy =     -237.38150827  energy(sigma->0) =     -237.38150827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time      1.9743: real time      1.9844
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     47.7215: real time     48.0592
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3661: real time      4.3922
    MIXING:  cpu time      0.3002: real time      0.3030
    --------------------------------------------
      LOOP:  cpu time     54.3689: real time     54.7456

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1594534E-02  (-0.3513888E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5222066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464623      0.000000     -0.693060 electrons x Angstroem
 Tr[quadrupol]     -1372.917765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184771 eV
 added-field ion interaction         16.660952 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53226E-01    rms(broyden)= 0.53226E-01
  rms(prec ) = 0.64926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2678
  4.3603  4.3603  3.5277  2.9703  2.9703  2.8913  2.8913  2.5178  2.5178  2.0317
  2.0317  2.0597  1.9165  1.9165  1.5364  1.4988  1.0249  1.0249  1.0685  1.0685
  1.1486  0.4734  0.4734  0.6320  0.6320  0.8296  0.7965  0.7002  0.7002  0.6447
  0.5758  0.1899  0.4135  0.3242  0.3242  0.1857  0.1857  0.0856  0.1191  0.0807
  0.0579  0.0053  0.0053  0.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92071386
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.36881226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18625826
  PAW double counting   =     10799.20458761   -10824.08723747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1616.29983454
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37991373 eV

  energy without entropy =     -237.37991373  energy(sigma->0) =     -237.37991373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time      1.9758: real time      1.9866
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.0000: real time     46.3166
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3506: real time      4.3760
    MIXING:  cpu time      0.2778: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     52.6106: real time     52.9654

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.9241409E-02  (-0.9833269E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5209943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.480685      0.000000     -0.700661 electrons x Angstroem
 Tr[quadrupol]     -1374.042210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188846 eV
 added-field ion interaction         16.843676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50070E-01    rms(broyden)= 0.50070E-01
  rms(prec ) = 0.61325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2559
  4.3807  3.9641  3.1244  3.1244  3.2344  2.9597  2.4589  2.4589  2.1122  2.1122
  1.8543  1.8543  1.7679  1.1873  1.1873  1.4921  1.4921  1.2763  0.8721  0.8721
  0.5103  0.5103  0.5440  0.5440  0.6627  0.6627  0.6582  0.5181  0.5181  0.3369
  0.3369  0.2469  0.1005  0.1005  0.0827  0.0661  0.0300  0.0051  0.0071  0.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.09936217
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.65104423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18520633
  PAW double counting   =     10799.69278530   -10824.57614362
  entropy T*S    EENTRO =        -0.00033567
  eigenvalues    EBANDS =     -1617.18491341
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37067232 eV

  energy without entropy =     -237.37033666  energy(sigma->0) =     -237.37050449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time      1.9746: real time      1.9845
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6368: real time     45.9966
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3805: real time      4.4071
    MIXING:  cpu time      0.2621: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time     52.2600: real time     52.6577

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1063744E-01  (-0.9356601E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5219037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466523      0.000000     -0.693960 electrons x Angstroem
 Tr[quadrupol]     -1376.071984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185251 eV
 added-field ion interaction         16.682576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52026E-01    rms(broyden)= 0.52026E-01
  rms(prec ) = 0.63028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2487
  4.3620  3.8879  3.2661  3.1337  3.1337  2.9709  2.4818  2.4818  2.2327  2.2327
  1.8813  1.8813  1.7657  1.1109  1.1109  1.4903  1.4903  1.2478  1.0434  1.0434
  0.4399  0.4399  0.5539  0.5539  0.6782  0.6782  0.6523  0.5983  0.5983  0.4538
  0.4538  0.1527  0.2386  0.1677  0.0846  0.0846  0.0542  0.0349  0.0078  0.0078
  0.0140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94185725
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.18416544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20051453
  PAW double counting   =     10801.50631731   -10826.39585787
  entropy T*S    EENTRO =        -0.00024375
  eigenvalues    EBANDS =     -1615.49286770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36003488 eV

  energy without entropy =     -237.35979113  energy(sigma->0) =     -237.35991301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time      1.9707: real time      1.9834
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     49.2357: real time     49.6057
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3540: real time      4.3802
    MIXING:  cpu time      0.2778: real time      0.2794
    --------------------------------------------
      LOOP:  cpu time     55.8445: real time     56.2551

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9327532E-04  (-0.9374425E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5216784 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468253      0.000000     -0.694778 electrons x Angstroem
 Tr[quadrupol]     -1376.004027

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185688 eV
 added-field ion interaction         16.702247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51537E-01    rms(broyden)= 0.51537E-01
  rms(prec ) = 0.62417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2398
  4.3637  3.8802  3.2566  3.2566  3.2633  3.1390  2.5061  2.5061  2.1732  2.1732
  1.9565  1.7689  1.7689  1.1106  1.1106  1.4793  1.4793  1.2823  1.0331  1.0331
  0.5958  0.5958  0.4773  0.4773  0.6948  0.6948  0.6537  0.6113  0.6113  0.4418
  0.4418  0.2374  0.1458  0.2473  0.2327  0.1243  0.1243  0.0480  0.0168  0.0059
  0.0059  0.0484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96109188
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.16229905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20004221
  PAW double counting   =     10801.40133444   -10826.29047698
  entropy T*S    EENTRO =        -0.00035082
  eigenvalues    EBANDS =     -1615.53369408
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35994161 eV

  energy without entropy =     -237.35959078  energy(sigma->0) =     -237.35976620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time      1.9701: real time      1.9817
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     46.6566: real time     47.0182
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.3635: real time      4.3913
    MIXING:  cpu time      0.2877: real time      0.2891
    --------------------------------------------
      LOOP:  cpu time     53.2855: real time     53.6877

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.4248822E-03  (-0.6190001E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5217316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467577      0.000000     -0.694458 electrons x Angstroem
 Tr[quadrupol]     -1376.089197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185517 eV
 added-field ion interaction         16.694563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51673E-01    rms(broyden)= 0.51673E-01
  rms(prec ) = 0.62537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2760
  4.7074  3.9357  3.2065  3.2065  3.2124  3.2124  2.5899  2.5899  2.0186  2.0186
  1.7237  1.7237  1.7449  1.7449  1.4645  1.4645  1.6373  1.0860  1.0860  1.3368
  1.0044  1.0044  0.5187  0.5187  0.5002  0.5002  0.6447  0.6447  0.5465  0.5465
  0.1343  0.0817  0.0817  0.0148  0.0041  0.0041  0.0337  0.0968  0.1944  0.2445
  0.6073  0.6073  0.6221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95357822
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.18807445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20092567
  PAW double counting   =     10801.27611058   -10826.16522805
  entropy T*S    EENTRO =        -0.00035039
  eigenvalues    EBANDS =     -1615.50088911
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35951673 eV

  energy without entropy =     -237.35916633  energy(sigma->0) =     -237.35934153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time      1.9723: real time      1.9848
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     46.8702: real time     47.2207
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3495: real time      4.3737
    MIXING:  cpu time      0.2986: real time      0.3000
    --------------------------------------------
      LOOP:  cpu time     53.4965: real time     53.8851

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.7539098E-02  (-0.1716279E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5223570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452976      0.000000     -0.687549 electrons x Angstroem
 Tr[quadrupol]     -1375.543161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181844 eV
 added-field ion interaction         16.528464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53002E-01    rms(broyden)= 0.53002E-01
  rms(prec ) = 0.64294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3081
  5.0452  3.9528  3.3796  3.3796  3.1916  3.0030  3.0030  2.9594  2.5566  2.0058
  2.0058  1.7726  1.7726  1.6353  1.6353  1.1089  1.1089  1.4916  1.4916  0.9612
  0.9612  1.0247  1.0247  0.5940  0.5940  0.4460  0.4460  0.6888  0.6888  0.6432
  0.6432  0.5211  0.5211  0.1474  0.1474  0.2599  0.2599  0.2212  0.0854  0.1005
  0.0513  0.0043  0.0043  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79115264
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.04579603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19837335
  PAW double counting   =     10802.61339130   -10827.50428161
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -1615.48430625
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36705582 eV

  energy without entropy =     -237.36705579  energy(sigma->0) =     -237.36705581


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time      1.9767: real time      1.9876
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     52.1798: real time     52.5937
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3672: real time      4.3930
    MIXING:  cpu time      0.2764: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     58.8068: real time     59.2587

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1810651E-02  (-0.6728404E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5224232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449242      0.000000     -0.685782 electrons x Angstroem
 Tr[quadrupol]     -1375.353208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180911 eV
 added-field ion interaction         16.485984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53252E-01    rms(broyden)= 0.53252E-01
  rms(prec ) = 0.64540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2552
  4.1787  3.7853  3.7853  3.1088  3.1088  3.0589  2.5027  2.3421  2.3421  1.9384
  1.9384  1.7947  1.0646  1.0646  1.4795  1.4795  1.1183  1.1183  0.7280  0.7280
  0.7587  0.7587  0.9012  0.8365  0.8365  0.5860  0.5860  0.5170  0.3730  0.3730
  0.2531  0.2531  0.1274  0.0859  0.0748  0.0748  0.1007  0.0354  0.0093  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74960651
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81099.00647137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19778097
  PAW double counting   =     10802.80614764   -10827.69774967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1615.48259135
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36886647 eV

  energy without entropy =     -237.36886647  energy(sigma->0) =     -237.36886647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time      1.9751: real time      1.9850
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     47.1103: real time     47.4722
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3531: real time      4.3792
    MIXING:  cpu time      0.2689: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time     53.7156: real time     54.1151

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2515367E-02  (-0.1676857E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464915      0.000000     -0.693199 electrons x Angstroem
 Tr[quadrupol]     -1377.210798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184845 eV
 added-field ion interaction         16.664280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48244E-01    rms(broyden)= 0.48244E-01
  rms(prec ) = 0.59354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2814
  4.1585  3.8153  3.8153  3.1354  3.1354  3.1560  2.4808  2.4808  2.5015  1.9531
  1.9531  1.1833  1.1833  1.8438  1.5520  1.5520  1.3230  1.3230  0.3139  0.8650
  0.8650  0.7340  0.7340  0.8729  0.8729  0.7064  0.7064  0.6160  0.6160  0.3886
  0.3886  0.3881  0.3121  0.0850  0.0590  0.0590  0.1770  0.1113  0.1113  0.0021
  0.0090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92396756
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.15058515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19952415
  PAW double counting   =     10800.98736732   -10825.86653527
  entropy T*S    EENTRO =        -0.00041219
  eigenvalues    EBANDS =     -1616.52408833
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36635111 eV

  energy without entropy =     -237.36593892  energy(sigma->0) =     -237.36614501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time      1.9792: real time      1.9913
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     47.4133: real time     47.7529
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3706: real time      4.3972
    MIXING:  cpu time      0.2797: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     54.0495: real time     54.4291

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1064852E-02  (-0.2718623E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5205467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463479      0.000000     -0.692519 electrons x Angstroem
 Tr[quadrupol]     -1376.620446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184483 eV
 added-field ion interaction         16.647948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49576E-01    rms(broyden)= 0.49576E-01
  rms(prec ) = 0.61115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2839
  4.2688  3.8708  3.8708  3.5780  2.9230  2.9230  2.7642  2.4511  2.4511  2.1933
  1.9115  1.9115  1.2352  1.2352  1.8447  1.3354  1.3354  0.2767  1.1067  1.1067
  0.7764  0.7764  0.8759  0.8759  0.9195  0.7022  0.7022  0.6826  0.4298  0.4298
  0.5541  0.4102  0.4102  0.2439  0.1443  0.1443  0.0880  0.0574  0.0574  0.0440
  0.0002  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.90799792
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.95215100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19823968
  PAW double counting   =     10801.17617045   -10826.05609896
  entropy T*S    EENTRO =        -0.00009112
  eigenvalues    EBANDS =     -1616.70589373
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36741596 eV

  energy without entropy =     -237.36732484  energy(sigma->0) =     -237.36737040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time      1.9775: real time      1.9877
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     46.5356: real time     46.8716
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4617: real time      4.5269
    MIXING:  cpu time      0.2817: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     53.2631: real time     53.6766

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.9468235E-03  (-0.8603169E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5057315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.481506      0.000000     -0.701049 electrons x Angstroem
 Tr[quadrupol]     -1377.857535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189056 eV
 added-field ion interaction         16.853010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47007E-01    rms(broyden)= 0.47006E-01
  rms(prec ) = 0.57334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2899
  4.3511  3.8896  3.8896  3.6867  2.9215  2.9215  2.8963  2.4969  2.4969  2.2729
  1.9402  1.9402  1.8945  1.2679  1.2679  1.3076  1.3076  1.1261  1.1261  1.0597
  1.0597  0.2308  0.8817  0.8817  0.6609  0.6609  0.7639  0.6046  0.6046  0.4300
  0.4300  0.5599  0.4120  0.4120  0.2711  0.1522  0.1522  0.0820  0.0552  0.0552
  0.0353  0.0006  0.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.10848744
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.13289707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19645524
  PAW double counting   =     10799.41666647   -10824.29325160
  entropy T*S    EENTRO =        -0.00430275
  eigenvalues    EBANDS =     -1617.72393132
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36836278 eV

  energy without entropy =     -237.36406004  energy(sigma->0) =     -237.36621141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time      2.2083: real time      2.2211
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     46.5751: real time     46.9076
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3537: real time      4.3819
    MIXING:  cpu time      0.2986: real time      0.2999
    --------------------------------------------
      LOOP:  cpu time     53.4422: real time     53.8173

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3155272E-02  (-0.2002701E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5017800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.483787      0.000000     -0.702129 electrons x Angstroem
 Tr[quadrupol]     -1378.464821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189638 eV
 added-field ion interaction         16.878953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66499E-01    rms(broyden)= 0.66499E-01
  rms(prec ) = 0.80777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2916
  4.4390  3.8374  3.8374  3.7067  2.9275  2.9275  2.8710  2.4946  2.4946  2.2548
  2.0911  2.0911  1.9384  1.2818  1.2818  1.3941  1.3941  1.1807  1.1807  0.2591
  0.6847  0.6847  0.9913  0.9913  0.6980  0.6980  0.1030  0.0538  0.0538  0.0740
  0.0740  0.0188  0.0027  0.2889  0.2889  0.4116  0.4116  0.3210  0.4798  0.4798
  0.8699  0.7679  0.7679  0.7333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13384783
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.32574059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19869652
  PAW double counting   =     10799.96210277   -10824.84030846
  entropy T*S    EENTRO =        -0.00408779
  eigenvalues    EBANDS =     -1617.56043913
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37151805 eV

  energy without entropy =     -237.36743027  energy(sigma->0) =     -237.36947416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time      1.9806: real time      1.9906
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     49.5385: real time     49.8897
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3556: real time      4.3810
    MIXING:  cpu time      0.2742: real time      0.2755
    --------------------------------------------
      LOOP:  cpu time     56.1552: real time     56.5431

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6248967E-03  (-0.1631969E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5016120 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.484885      0.000000     -0.702649 electrons x Angstroem
 Tr[quadrupol]     -1378.381601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189919 eV
 added-field ion interaction         16.891452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66124E-01    rms(broyden)= 0.66124E-01
  rms(prec ) = 0.80476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3985
  4.5990  4.5990  3.4838  3.4310  3.4310  2.7833  2.7833  2.5688  2.5688  2.1553
  2.1553  2.2545  2.2545  1.8347  1.8347  0.9393  0.9393  0.3810  0.3810  1.1772
  1.0388  1.0388  0.0684  0.0684  0.0094  0.0094  0.0087  0.1538  0.1538  0.4887
  0.4887  0.9395  0.9395  0.8168  0.3207  0.5814  0.5814  0.5285  0.5285  0.6210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.14606618
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.30078418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19824373
  PAW double counting   =     10799.73577954   -10824.61342552
  entropy T*S    EENTRO =        -0.00408100
  eigenvalues    EBANDS =     -1617.59835250
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37214295 eV

  energy without entropy =     -237.36806196  energy(sigma->0) =     -237.37010245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time      1.9772: real time      1.9867
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7101: real time     48.0554
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4062: real time      4.4354
    MIXING:  cpu time      0.2689: real time      0.2706
    --------------------------------------------
      LOOP:  cpu time     54.3684: real time     54.7541

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5078642E-01  (-0.2784747E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.582700      0.000000     -0.748934 electrons x Angstroem
 Tr[quadrupol]     -1365.962263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215764 eV
 added-field ion interaction         18.004148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93392E-01    rms(broyden)= 0.93392E-01
  rms(prec ) = 0.12027E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3789
  4.5865  4.5865  3.5574  3.5574  3.3434  2.7395  2.7395  2.7028  2.7028  2.0585
  2.0585  2.2226  2.2226  1.9781  1.7191  0.9602  0.9602  1.1398  1.1398  1.1694
  0.3659  0.3659  0.9473  0.9473  0.0095  0.0095  0.0016  0.0691  0.0691  0.2033
  0.2033  0.7928  0.5096  0.5096  0.3710  0.5999  0.5999  0.5336  0.5336  0.6393
  0.1109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.23291693
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.35628779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18282832
  PAW double counting   =     10794.94559868   -10819.81448564
  entropy T*S    EENTRO =        -0.00618107
  eigenvalues    EBANDS =     -1620.67172961
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42292937 eV

  energy without entropy =     -237.41674831  energy(sigma->0) =     -237.41983884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time      1.9780: real time      1.9881
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     48.0201: real time     48.3719
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3452: real time      4.3705
    MIXING:  cpu time      0.2717: real time      0.2733
    --------------------------------------------
      LOOP:  cpu time     54.6210: real time     55.0099

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2433936E-01  (-0.3516456E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5194715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.511789      0.000000     -0.715379 electrons x Angstroem
 Tr[quadrupol]     -1364.944907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196863 eV
 added-field ion interaction         17.197498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62069E-01    rms(broyden)= 0.62067E-01
  rms(prec ) = 0.72987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3767
  4.5319  4.5319  3.7702  3.7702  2.9741  2.8845  2.8845  2.6960  2.6960  2.1410
  2.1410  2.2472  2.2472  2.0168  1.7199  1.2958  1.2958  1.1725  1.0261  1.0261
  1.0130  0.4143  0.4143  0.7330  0.7330  0.4380  0.4380  0.0687  0.0674  0.0674
  0.0070  0.0070  0.0028  0.2051  0.2051  0.2106  0.5207  0.5207  0.6250  0.6250
  0.8047  0.6329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.44516743
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.62408367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19227034
  PAW double counting   =     10797.75982853   -10822.63280528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1620.60337817
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39859001 eV

  energy without entropy =     -237.39859001  energy(sigma->0) =     -237.39859001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time      1.9750: real time      1.9869
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.6689: real time     45.9837
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3551: real time      4.3828
    MIXING:  cpu time      0.2893: real time      0.2913
    --------------------------------------------
      LOOP:  cpu time     52.2947: real time     52.6511

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1248894E-01  (-0.2129760E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5083906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.539653      0.000000     -0.728565 electrons x Angstroem
 Tr[quadrupol]     -1365.712086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204187 eV
 added-field ion interaction         17.514471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48747E-01    rms(broyden)= 0.48747E-01
  rms(prec ) = 0.54517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3904
  4.5151  4.5151  3.7441  3.7441  3.0082  2.8697  2.8697  2.6741  2.6741  2.1850
  2.1850  2.3510  2.3510  2.0735  1.8668  1.5042  1.1920  1.1920  0.4828  0.4828
  1.0902  1.0902  1.0062  1.0062  0.7333  0.7333  0.0685  0.0685  0.0094  0.0094
  0.0030  0.1516  0.1516  0.1946  0.4209  0.4209  0.4245  0.4245  0.7510  0.7510
  0.5357  0.5357  0.7255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.75481643
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.30183519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19486970
  PAW double counting   =     10793.89679971   -10818.75947508
  entropy T*S    EENTRO =        -0.00342276
  eigenvalues    EBANDS =     -1621.23226468
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38610107 eV

  energy without entropy =     -237.38267831  energy(sigma->0) =     -237.38438969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time      1.9789: real time      1.9890
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     51.0659: real time     51.4173
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3511: real time      4.3777
    MIXING:  cpu time      0.2972: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     57.6994: real time     58.0888

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2295951E-02  (-0.2373691E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5151874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.523384      0.000000     -0.720866 electrons x Angstroem
 Tr[quadrupol]     -1366.388048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199895 eV
 added-field ion interaction         17.329395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54838E-01    rms(broyden)= 0.54838E-01
  rms(prec ) = 0.62425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4025
  4.5350  4.5350  3.6046  3.6046  3.6306  3.2221  2.9006  2.9006  2.6196  2.2111
  2.2111  2.2723  2.2723  2.1258  1.8510  1.5990  1.1915  1.1915  1.0970  1.0970
  1.0467  1.0467  0.4176  0.4176  0.8632  0.8632  0.0605  0.0605  0.0187  0.0008
  0.0021  0.6063  0.6063  0.5106  0.5106  0.1650  0.1650  0.2071  0.4200  0.4433
  0.5049  0.5049  0.7338  0.8618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.57403271
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.56769928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19135121
  PAW double counting   =     10792.77988245   -10817.64323073
  entropy T*S    EENTRO =        -0.00155818
  eigenvalues    EBANDS =     -1620.78099411
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38380512 eV

  energy without entropy =     -237.38224694  energy(sigma->0) =     -237.38302603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time      1.9807: real time      1.9910
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.2562: real time     46.5992
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3547: real time      4.3779
    MIXING:  cpu time      0.2764: real time      0.2781
    --------------------------------------------
      LOOP:  cpu time     52.8740: real time     53.2521

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.7395224E-03  (-0.2777884E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5185036 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.482306      0.000000     -0.701428 electrons x Angstroem
 Tr[quadrupol]     -1368.238817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189260 eV
 added-field ion interaction         16.862107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60610E-01    rms(broyden)= 0.60610E-01
  rms(prec ) = 0.70730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5284
  4.7244  4.3275  3.9057  3.9057  3.3731  3.3731  3.3503  2.7603  2.4889  2.4889
  2.3492  2.3492  2.2486  2.2486  2.0421  1.5689  1.3967  1.3967  0.1391  0.1391
  0.0004  0.0223  0.0504  0.2425  0.2425  1.0934  1.0934  0.1501  0.2879  0.7321
  0.7321  0.4474  0.5201  0.5201  0.5211  0.7391  0.7391  0.8454  0.8454  0.7355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.11738029
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.28417996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19322990
  PAW double counting   =     10791.84034343   -10816.70373025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1620.61199887
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38454464 eV

  energy without entropy =     -237.38454464  energy(sigma->0) =     -237.38454464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time      1.9879: real time      1.9988
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     46.5709: real time     46.9068
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3544: real time      4.3826
    MIXING:  cpu time      0.2685: real time      0.2698
    --------------------------------------------
      LOOP:  cpu time     53.1880: real time     53.5643

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.6950089E-02  (-0.7781438E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5054154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.521790      0.000000     -0.720112 electrons x Angstroem
 Tr[quadrupol]     -1365.990847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199477 eV
 added-field ion interaction         17.311264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44467E-01    rms(broyden)= 0.44467E-01
  rms(prec ) = 0.52980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5314
  4.7655  4.4700  3.9421  3.9421  3.3793  3.3793  3.3669  2.7821  2.5254  2.5254
  2.2691  2.2691  2.3371  2.3371  1.9938  1.5689  1.5689  1.5630  1.2410  0.1420
  0.1420  0.2391  0.2391  0.0026  0.0264  0.0526  0.1031  1.0008  1.0008  0.7146
  0.7146  0.3383  0.4041  0.4940  0.4940  0.9212  0.7443  0.7443  0.5230  0.8011
  0.7208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.55631994
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.28644176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14116507
  PAW double counting   =     10792.34989542   -10817.22622568
  entropy T*S    EENTRO =        -0.00422974
  eigenvalues    EBANDS =     -1624.97248861
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37759456 eV

  energy without entropy =     -237.37336481  energy(sigma->0) =     -237.37547969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time      1.9881: real time      1.9982
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     48.9677: real time     49.3157
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3513: real time      4.3861
    MIXING:  cpu time      0.2789: real time      0.2802
    --------------------------------------------
      LOOP:  cpu time     55.5917: real time     55.9859

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3803268E-02  (-0.1683123E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5210240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465942      0.000000     -0.693685 electrons x Angstroem
 Tr[quadrupol]     -1367.200962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185104 eV
 added-field ion interaction         16.675964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55622E-01    rms(broyden)= 0.55622E-01
  rms(prec ) = 0.65678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5370
  4.6483  4.3909  3.9677  3.9677  3.4876  3.3698  3.3698  2.7848  2.5623  2.5623
  2.3886  2.3886  2.2822  2.2822  2.0812  1.7860  1.7860  1.6205  1.2485  1.0205
  1.0205  0.2634  0.2634  0.1225  0.1225  0.0014  0.0221  0.0511  0.0747  0.7237
  0.7237  0.4293  0.4293  0.4409  0.5119  0.5119  0.9011  0.9011  0.7491  0.7491
  0.7064  0.8376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93539209
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81089.61747751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13844760
  PAW double counting   =     10796.70448765   -10821.58459395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1625.02206449
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38139782 eV

  energy without entropy =     -237.38139782  energy(sigma->0) =     -237.38139782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time      2.0319: real time      2.0422
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.1752: real time     50.5412
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3350: real time      4.3610
    MIXING:  cpu time      0.2858: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time     56.8339: real time     57.2385

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5506608E-02  (-0.7675095E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5218832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442159      0.000000     -0.682430 electrons x Angstroem
 Tr[quadrupol]     -1367.863214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179147 eV
 added-field ion interaction         16.405413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56052E-01    rms(broyden)= 0.56052E-01
  rms(prec ) = 0.66016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5413
  4.6281  4.3670  3.9306  3.9306  3.5666  3.5666  3.5665  2.7865  2.5475  2.5475
  2.6036  2.2353  2.2353  2.3514  2.1916  1.7986  1.7986  1.6066  1.4570  1.0792
  1.0792  0.0036  0.1003  0.1003  0.0219  0.0507  0.2429  0.2429  0.1605  0.4234
  0.4234  0.7252  0.7252  0.4740  0.4740  1.0040  0.5424  0.8222  0.8222  0.8834
  0.6931  0.7338  0.7338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67079950
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81090.43949227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13481162
  PAW double counting   =     10797.23399288   -10822.11307548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1623.93835150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38690443 eV

  energy without entropy =     -237.38690443  energy(sigma->0) =     -237.38690443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time      1.9944: real time      2.0056
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.3090: real time     47.9527
       DOS:  cpu time      0.0261: real time      0.0264
    CHARGE:  cpu time      4.3441: real time      4.3788
    MIXING:  cpu time      0.2901: real time      0.2915
    --------------------------------------------
      LOOP:  cpu time     53.9689: real time     54.6602

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4658361E-03  (-0.3692557E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5216853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421540      0.000000     -0.672673 electrons x Angstroem
 Tr[quadrupol]     -1370.153268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174061 eV
 added-field ion interaction         16.170860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57930E-01    rms(broyden)= 0.57930E-01
  rms(prec ) = 0.67515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5529
  4.5781  4.3918  4.1454  3.7866  3.7866  3.5487  3.5487  2.7583  2.7583  2.6138
  2.6138  2.4740  2.3500  2.1116  2.1116  2.0730  1.7533  1.7533  1.7186  1.0866
  1.0866  0.1116  0.1116  0.0045  0.0196  0.0518  0.2485  0.2485  0.1664  0.7340
  0.7340  0.4667  0.4667  0.3996  0.9540  0.9540  0.8402  0.8402  0.5388  0.5388
  0.7264  0.7264  0.6978  0.6978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44133207
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.71658317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14591129
  PAW double counting   =     10797.56220480   -10822.44362033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1621.44102573
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38737027 eV

  energy without entropy =     -237.38737027  energy(sigma->0) =     -237.38737027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time      1.9920: real time      2.0022
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     50.6701: real time     51.0835
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3230: real time      4.3553
    MIXING:  cpu time      0.2771: real time      0.2787
    --------------------------------------------
      LOOP:  cpu time     57.2690: real time     57.7265

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2171014E-02  (-0.2282691E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5217491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406757      0.000000     -0.665678 electrons x Angstroem
 Tr[quadrupol]     -1371.217560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170459 eV
 added-field ion interaction         16.002696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58774E-01    rms(broyden)= 0.58774E-01
  rms(prec ) = 0.68227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6765
  4.6332  4.3573  4.1018  3.5905  3.4651  3.4651  3.3684  2.9242  2.9242  2.5856
  2.5856  2.4034  2.4034  2.3523  2.0683  2.0683  1.8094  1.8094  0.0076  0.0338
  0.2363  0.2363  0.2237  0.9565  0.9565  1.0650  1.0650  0.4915  0.4915  1.1363
  0.3996  0.6656  0.6656  0.8335  0.8335  0.9669  1.0033  0.4825  0.7252  0.6691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27676979
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.71609057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15107437
  PAW double counting   =     10796.34504643   -10821.22437273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1620.28637938
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38954128 eV

  energy without entropy =     -237.38954128  energy(sigma->0) =     -237.38954128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time      1.9802: real time      1.9936
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     46.2235: real time     46.5645
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3618: real time      4.3880
    MIXING:  cpu time      0.2686: real time      0.2701
    --------------------------------------------
      LOOP:  cpu time     52.8405: real time     53.2227

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3895079E-01  (-0.5689572E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5204045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452328      0.000000     -0.687242 electrons x Angstroem
 Tr[quadrupol]     -1375.756746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181682 eV
 added-field ion interaction         16.521092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53683E-01    rms(broyden)= 0.53683E-01
  rms(prec ) = 0.62834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6882
  4.6515  4.4078  4.0884  3.5309  3.5309  3.5713  3.3843  2.9242  2.9242  2.6458
  2.6458  2.4417  2.4417  2.3552  2.1166  2.1166  1.9564  1.9564  1.2721  1.2721
  0.0068  0.0343  1.0136  1.0136  1.0372  1.0372  0.1968  0.1968  0.4850  0.4850
  0.3207  0.9510  0.9510  0.7790  0.7790  0.6597  0.6597  0.4656  0.4656  0.6718
  0.7739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78394319
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.89152034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16783110
  PAW double counting   =     10791.61493109   -10816.48780351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1615.60238283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35059050 eV

  energy without entropy =     -237.35059050  energy(sigma->0) =     -237.35059050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time      1.9843: real time      1.9985
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     47.7374: real time     48.0918
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4099: real time      4.4430
    MIXING:  cpu time      0.2756: real time      0.2773
    --------------------------------------------
      LOOP:  cpu time     54.4140: real time     54.8175

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1258055E+00  (-0.1146817E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4234399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.564583      0.000000     -0.740362 electrons x Angstroem
 Tr[quadrupol]     -1376.368986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210853 eV
 added-field ion interaction         17.798063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36760E+00    rms(broyden)= 0.36760E+00
  rms(prec ) = 0.45906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6696
  5.1745  4.3299  4.1393  3.7125  3.7125  3.3914  3.3914  3.2399  2.8394  2.8394
  2.6170  2.4535  2.4535  2.3445  2.0966  2.0966  1.7680  1.7680  1.2726  1.2726
  1.0666  1.0666  0.3026  0.3026  0.0077  0.0277  1.0091  1.0091  0.1549  0.1967
  0.5506  0.5506  0.3432  0.7574  0.7574  1.0214  0.5032  0.6560  0.6560  0.6408
  0.8148  0.8148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.03174267
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81097.11913867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17317066
  PAW double counting   =     10788.81953704   -10813.68013590
  entropy T*S    EENTRO =        -0.01078752
  eigenvalues    EBANDS =     -1618.75519506
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47639600 eV

  energy without entropy =     -237.46560848  energy(sigma->0) =     -237.47100224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time      1.9822: real time      1.9945
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.1519: real time     44.4684
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3700: real time      4.3967
    MIXING:  cpu time      0.2805: real time      0.2819
    --------------------------------------------
      LOOP:  cpu time     50.7911: real time     51.1479

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6487103E-01  (-0.2522694E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5225447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.551126      0.000000     -0.733993 electrons x Angstroem
 Tr[quadrupol]     -1360.401943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207241 eV
 added-field ion interaction         17.644975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49191E-01    rms(broyden)= 0.49178E-01
  rms(prec ) = 0.61410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6600
  5.1757  4.3302  4.1501  3.7451  3.7451  3.3782  3.3782  3.2909  2.8496  2.8496
  2.5900  2.4821  2.4821  2.3415  2.0419  2.0419  1.7246  1.7246  1.5479  1.4247
  1.1248  1.1248  0.0068  0.0286  0.3529  0.3529  1.0408  1.0408  0.1648  0.1901
  0.3315  0.5712  0.5712  0.7368  0.7368  0.9100  0.9100  0.5253  0.5253  0.7141
  0.7141  0.7834  0.6291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.88226617
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81089.45812839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12395375
  PAW double counting   =     10795.64428388   -10820.52341606
  entropy T*S    EENTRO =        -0.00000370
  eigenvalues    EBANDS =     -1626.14489141
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41152497 eV

  energy without entropy =     -237.41152127  energy(sigma->0) =     -237.41152312


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time      1.9743: real time      1.9921
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     52.1617: real time     52.5581
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3243: real time      4.3519
    MIXING:  cpu time      0.2893: real time      0.2908
    --------------------------------------------
      LOOP:  cpu time     58.7561: real time     59.1992

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2926519E-01  (-0.1539012E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5239761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.483474      0.000000     -0.701981 electrons x Angstroem
 Tr[quadrupol]     -1358.341412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189558 eV
 added-field ion interaction         16.875403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53927E-01    rms(broyden)= 0.53927E-01
  rms(prec ) = 0.66247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6706
  5.2244  4.4295  4.3130  3.6376  3.6376  3.6289  3.6289  3.1901  2.9067  2.7661
  2.6076  2.6076  2.1830  2.1830  2.4482  2.2601  2.0131  1.8188  1.8188  1.4097
  0.0083  0.0256  0.3528  0.3528  0.9005  0.9005  1.0060  1.0060  1.0739  1.0739
  0.1465  0.1989  0.5613  0.5613  0.7692  0.7692  0.3873  0.3873  0.9781  0.4999
  0.6978  0.6978  0.6384  0.7997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13037749
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81087.70420510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12018586
  PAW double counting   =     10798.89355093   -10823.78005417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1627.16505596
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44079016 eV

  energy without entropy =     -237.44079016  energy(sigma->0) =     -237.44079016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time      1.9774: real time      1.9878
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     51.3823: real time     51.7427
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3444: real time      4.3704
    MIXING:  cpu time      0.2696: real time      0.2714
    --------------------------------------------
      LOOP:  cpu time     57.9803: real time     58.3790

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1057498E-01  (-0.1219321E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5242190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447855      0.000000     -0.685126 electrons x Angstroem
 Tr[quadrupol]     -1357.457150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180565 eV
 added-field ion interaction         16.470212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53524E-01    rms(broyden)= 0.53524E-01
  rms(prec ) = 0.65961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6742
  4.7063  4.2755  4.2008  3.6586  3.6586  3.2817  3.2817  2.7102  2.7102  2.6675
  2.6675  2.6155  2.2700  2.2700  1.9296  1.9296  2.0364  1.7372  1.5784  1.5784
  1.2330  0.0148  0.0148  0.3161  0.3161  0.1444  0.9700  0.9700  0.2456  0.6103
  0.6103  0.8733  0.8239  0.7032  0.7032  0.6005  0.6005  0.4913  0.4913  0.4716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73418035
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.92548575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11649991
  PAW double counting   =     10801.44220043   -10826.33138056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1628.55179032
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45136514 eV

  energy without entropy =     -237.45136514  energy(sigma->0) =     -237.45136514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time      1.9781: real time      1.9878
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     48.0395: real time     48.3895
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3272: real time      4.3519
    MIXING:  cpu time      0.2676: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     54.6193: real time     55.0055

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2053856E-03  (-0.2223246E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5241582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.432918      0.000000     -0.678058 electrons x Angstroem
 Tr[quadrupol]     -1357.944050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176858 eV
 added-field ion interaction         16.300293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53409E-01    rms(broyden)= 0.53409E-01
  rms(prec ) = 0.65755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6731
  4.7432  4.2611  4.2611  3.6621  3.6621  3.2968  3.2968  2.7743  2.7743  2.6432
  2.5460  2.5460  2.3327  2.3327  2.0048  2.0048  2.0030  1.6335  1.6335  1.7370
  1.3497  1.3497  0.0156  0.0156  0.3205  0.3205  0.1468  0.2423  1.0009  0.6744
  0.6744  0.5923  0.5923  0.8685  0.7634  0.7634  0.5191  0.5191  0.5981  0.5981
  0.5230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.56796800
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.52851584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11898790
  PAW double counting   =     10802.61213957   -10827.50134874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1628.78480144
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45115975 eV

  energy without entropy =     -237.45115975  energy(sigma->0) =     -237.45115975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time      1.9768: real time      1.9865
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.0307: real time     48.3618
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3381: real time      4.3636
    MIXING:  cpu time      0.2703: real time      0.2723
    --------------------------------------------
      LOOP:  cpu time     54.6223: real time     54.9905

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1108796E-01  (-0.3110253E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5246015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.386255      0.000000     -0.655977 electrons x Angstroem
 Tr[quadrupol]     -1358.069193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165527 eV
 added-field ion interaction         15.769475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53551E-01    rms(broyden)= 0.53551E-01
  rms(prec ) = 0.65805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6871
  4.7536  4.2658  4.2658  3.6428  3.6428  3.3251  3.3251  3.0146  2.7241  2.7241
  2.7123  2.5144  2.5144  2.2817  2.2817  1.8206  1.8206  1.7959  1.7959  1.8402
  1.4316  1.4316  0.0141  0.0141  0.3376  0.3376  0.1466  1.1010  0.2254  0.9927
  0.6279  0.6279  0.8928  0.8060  0.8060  0.6415  0.6415  0.6004  0.6004  0.4991
  0.4991  0.5227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.04848096
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81084.72802735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11797572
  PAW double counting   =     10804.26003509   -10829.14997643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.07514649
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46224771 eV

  energy without entropy =     -237.46224771  energy(sigma->0) =     -237.46224771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time      1.9747: real time      1.9858
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     45.9408: real time     46.2763
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3248: real time      4.3529
    MIXING:  cpu time      0.2782: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     52.5255: real time     52.9018

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1908890E-03  (-0.2603284E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5242188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.358266      0.000000     -0.642732 electrons x Angstroem
 Tr[quadrupol]     -1358.962317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158910 eV
 added-field ion interaction         15.451083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53386E-01    rms(broyden)= 0.53386E-01
  rms(prec ) = 0.65352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6913
  4.8440  4.2485  4.2485  3.7412  3.5088  3.3615  3.3615  2.9866  2.9866  2.8811
  2.6897  2.6897  2.2897  2.2897  2.3543  1.8670  1.8670  1.9941  1.9941  1.5250
  1.5250  1.3358  1.3358  0.0123  0.0195  0.3366  0.3366  0.1466  0.2715  1.0193
  0.7019  0.7019  0.5942  0.5942  0.9367  0.7999  0.7999  0.5516  0.5516  0.7461
  0.5491  0.5491  0.5810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.73670520
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81084.14941563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12030272
  PAW double counting   =     10805.99105645   -10830.88223389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.34288248
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46205682 eV

  energy without entropy =     -237.46205682  energy(sigma->0) =     -237.46205682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time      1.9765: real time      1.9887
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.9928: real time     48.3543
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3278: real time      4.3524
    MIXING:  cpu time      0.2859: real time      0.2886
    --------------------------------------------
      LOOP:  cpu time     54.5887: real time     54.9896

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.8270493E-02  (-0.9206757E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5232585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.344694      0.000000     -0.636310 electrons x Angstroem
 Tr[quadrupol]     -1360.819548

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155750 eV
 added-field ion interaction         15.296692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51149E-01    rms(broyden)= 0.51149E-01
  rms(prec ) = 0.62922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7110
  4.9558  4.2745  4.2745  3.8301  3.5434  3.5434  3.4977  3.0081  3.0081  2.7186
  2.7186  2.5995  2.3038  2.3038  2.3295  2.3295  2.1117  1.8619  1.8619  1.5543
  1.5543  1.6083  1.4057  1.4057  0.3315  0.3315  0.0100  0.0235  0.1554  0.2471
  0.5902  0.5902  0.7153  0.7153  0.9690  0.7778  0.7778  0.8246  0.8246  0.5529
  0.5529  0.5484  0.5484  0.5970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.58547439
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81084.22711165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12270818
  PAW double counting   =     10805.52081123   -10830.40972289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.11035640
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45378633 eV

  energy without entropy =     -237.45378633  energy(sigma->0) =     -237.45378633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time      1.9810: real time      1.9909
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.9089: real time     51.2576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3303: real time      4.3573
    MIXING:  cpu time      0.2717: real time      0.2730
    --------------------------------------------
      LOOP:  cpu time     57.4978: real time     57.8848

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1429393E-02  (-0.6814082E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5231248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.307699      0.000000     -0.618804 electrons x Angstroem
 Tr[quadrupol]     -1362.946251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147299 eV
 added-field ion interaction         14.875857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49186E-01    rms(broyden)= 0.49186E-01
  rms(prec ) = 0.60769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7404
  4.7439  4.3479  4.3479  4.0641  3.7926  3.6786  3.4433  2.9324  2.9324  2.7419
  2.6572  2.2498  2.2498  2.3337  2.3337  1.9269  1.6658  1.6658  1.6843  1.3173
  1.3173  1.1538  1.1538  0.0256  0.0256  0.3387  0.3387  1.0588  0.1610  0.7289
  0.7289  0.6545  0.6545  0.7976  0.7976  0.3441  0.6067  0.6067  0.4964  0.5195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.17309159
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81084.04091188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12434461
  PAW double counting   =     10804.41879160   -10829.30466900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1628.88741466
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45235694 eV

  energy without entropy =     -237.45235694  energy(sigma->0) =     -237.45235694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time      1.9831: real time      1.9931
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     47.1553: real time     47.4942
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3408: real time      4.3654
    MIXING:  cpu time      0.2568: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time     53.7424: real time     54.1176

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1356892E-01  (-0.3418012E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.268750      0.000000     -0.600373 electrons x Angstroem
 Tr[quadrupol]     -1362.953674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138655 eV
 added-field ion interaction         14.432790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49141E-01    rms(broyden)= 0.49141E-01
  rms(prec ) = 0.60713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7483
  4.7528  4.4172  4.4172  4.1637  3.8901  3.6299  3.4454  3.0040  3.0040  2.7944
  2.7944  2.1072  2.1072  2.3659  2.3659  2.1764  2.1764  1.6338  1.6338  1.5219
  1.2939  1.2939  1.2171  1.2171  0.0193  0.0324  0.0835  0.2723  0.2723  0.5516
  0.5516  0.7147  0.7147  0.7983  0.7983  0.7869  0.7869  0.3293  0.5683  0.5683
  0.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.73866831
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81083.50133994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12318819
  PAW double counting   =     10805.78029058   -10830.66789093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.00325286
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46592585 eV

  energy without entropy =     -237.46592585  energy(sigma->0) =     -237.46592585


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9968
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1946: real time     47.5265
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3301: real time      4.3561
    MIXING:  cpu time      0.2683: real time      0.2701
    --------------------------------------------
      LOOP:  cpu time     53.7838: real time     54.1554

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3132823E-02  (-0.1675127E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5234939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.292861      0.000000     -0.611783 electrons x Angstroem
 Tr[quadrupol]     -1362.111278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143975 eV
 added-field ion interaction         14.707065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49869E-01    rms(broyden)= 0.49869E-01
  rms(prec ) = 0.61469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7637
  4.9261  4.5508  4.5508  4.2389  3.9892  3.5608  3.5608  3.2410  2.8591  2.8591
  2.8039  2.4701  2.4701  2.2992  2.2992  2.1879  1.9752  1.6555  1.6555  1.5259
  1.5259  0.0251  0.0251  1.2068  1.2068  0.1106  0.2818  0.2818  0.5603  0.5603
  0.3643  0.3643  1.0619  1.0619  0.7301  0.7301  0.5523  0.5523  0.8406  0.8406
  0.7575  0.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.00762315
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.93961682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11657698
  PAW double counting   =     10805.02746485   -10829.91251371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.82673829
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46279303 eV

  energy without entropy =     -237.46279303  energy(sigma->0) =     -237.46279303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time      1.9839: real time      1.9936
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     50.4091: real time     50.7936
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3363: real time      4.3623
    MIXING:  cpu time      0.2743: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     57.0128: real time     57.4345

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.5778025E-02  (-0.1504531E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.325111      0.000000     -0.627043 electrons x Angstroem
 Tr[quadrupol]     -1361.494539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151247 eV
 added-field ion interaction         15.073920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50701E-01    rms(broyden)= 0.50701E-01
  rms(prec ) = 0.62300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7849
  5.4266  4.6033  4.6033  4.4108  3.9645  3.5549  3.5549  3.3722  2.9487  2.9487
  2.7934  2.5475  2.5475  2.1951  2.1951  2.1900  2.0514  1.8774  1.8774  1.5361
  1.5361  1.2375  1.2375  0.0241  0.0241  1.0997  1.0997  0.3381  0.3381  0.1979
  0.5337  0.5337  0.3395  0.5534  0.5534  0.8496  0.8496  0.5550  0.5550  0.7809
  0.7809  0.7669  0.7669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.36720571
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.58057560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11133385
  PAW double counting   =     10806.19587772   -10831.08229001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.53297748
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45701501 eV

  energy without entropy =     -237.45701501  energy(sigma->0) =     -237.45701501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time      1.9826: real time      1.9962
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.0820: real time     48.4185
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3303: real time      4.3563
    MIXING:  cpu time      0.2896: real time      0.2910
    --------------------------------------------
      LOOP:  cpu time     54.6904: real time     55.0680

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9603626E-03  (-0.1862321E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235922 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.320373      0.000000     -0.624801 electrons x Angstroem
 Tr[quadrupol]     -1361.547675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150168 eV
 added-field ion interaction         15.020030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50527E-01    rms(broyden)= 0.50527E-01
  rms(prec ) = 0.62139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  5.4307  4.5551  4.5551  4.4017  3.9800  3.5688  3.5688  3.3455  3.1274  2.8327
  2.8024  2.5611  2.5611  2.2353  2.2353  2.2320  2.0574  1.9151  1.9151  1.5281
  1.5281  1.2304  1.2304  0.0763  0.0312  0.0312  0.3238  0.3238  1.1040  1.1040
  0.2350  0.5498  0.5498  0.3878  0.3878  0.8362  0.8362  0.8165  0.8165  0.7708
  0.7708  0.5877  0.5877  0.5509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.31439512
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.60900535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11180771
  PAW double counting   =     10806.16226815   -10831.04865310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.45319870
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45797537 eV

  energy without entropy =     -237.45797537  energy(sigma->0) =     -237.45797537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9979
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     49.8021: real time     50.1533
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      4.3367: real time      4.3646
    MIXING:  cpu time      0.2673: real time      0.2686
    --------------------------------------------
      LOOP:  cpu time     56.3981: real time     56.7914

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3430300E-02  (-0.2401898E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.332492      0.000000     -0.630536 electrons x Angstroem
 Tr[quadrupol]     -1361.632886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152937 eV
 added-field ion interaction         15.157886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50279E-01    rms(broyden)= 0.50279E-01
  rms(prec ) = 0.61946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8136
  5.3781  4.5129  4.5129  4.1480  4.1480  3.5150  3.5150  3.2526  3.0510  2.9780
  2.5426  2.5426  2.4869  2.2145  1.7897  1.7897  2.0996  2.0400  1.8075  1.6687
  0.0201  0.0413  0.1577  0.4478  0.4478  1.2746  1.0689  1.0689  0.8949  0.8949
  0.3641  0.3641  0.5864  0.5864  0.4941  0.5695  0.8725  0.8725  0.7625  0.7625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.44948194
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.66839517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11204181
  PAW double counting   =     10805.45485574   -10830.34031387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.52662632
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45454507 eV

  energy without entropy =     -237.45454507  energy(sigma->0) =     -237.45454507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time      1.9846: real time      1.9946
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.4328: real time     48.7798
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3228: real time      4.3519
    MIXING:  cpu time      0.2601: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time     55.0067: real time     55.3943

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.9597672E-03  (-0.5957099E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5232344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.326212      0.000000     -0.627564 electrons x Angstroem
 Tr[quadrupol]     -1362.206311

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151499 eV
 added-field ion interaction         15.086448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49520E-01    rms(broyden)= 0.49520E-01
  rms(prec ) = 0.61170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8381
  5.5738  4.5138  4.5138  4.2787  4.2787  3.5430  3.5430  3.2887  3.2290  3.0284
  2.5255  2.5255  2.4216  2.4216  1.8343  1.8343  2.0029  2.0029  2.0340  1.7710
  1.7136  0.0138  0.0424  0.2599  0.2599  0.1530  1.2828  0.9273  0.9273  0.5856
  0.5856  0.3781  0.9698  0.9698  0.7005  0.7005  0.9508  0.8460  0.7412  0.6152
  0.5734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.37948184
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81083.30024498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11442074
  PAW double counting   =     10805.88021620   -10830.76625620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.82561370
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45358530 eV

  energy without entropy =     -237.45358530  energy(sigma->0) =     -237.45358530


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time      1.9843: real time      1.9946
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     46.4827: real time     46.8702
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3291: real time      4.3592
    MIXING:  cpu time      0.2678: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     53.0706: real time     53.5001

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1186978E-02  (-0.1091855E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5233015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.325040      0.000000     -0.627010 electrons x Angstroem
 Tr[quadrupol]     -1361.974901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151231 eV
 added-field ion interaction         15.073120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49684E-01    rms(broyden)= 0.49684E-01
  rms(prec ) = 0.61341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8242
  5.5539  4.5127  4.5127  4.2756  4.2756  3.5422  3.5422  3.2820  3.2079  3.0314
  2.6310  2.4041  2.4041  2.5097  2.3260  1.7880  1.7880  2.1171  2.0183  1.8184
  1.7367  0.0099  0.0369  0.2767  0.2767  0.1463  1.2873  1.1753  0.6259  0.6259
  0.8880  0.8880  0.9783  0.9783  0.3847  0.5697  0.5697  0.5703  0.7768  0.7768
  0.7489  0.7489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.36642220
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81083.01849191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11349809
  PAW double counting   =     10805.96736581   -10830.85364923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.09432804
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45477228 eV

  energy without entropy =     -237.45477228  energy(sigma->0) =     -237.45477228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time      1.9832: real time      1.9981
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.7105: real time     48.0903
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3243: real time      4.3552
    MIXING:  cpu time      0.2803: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     54.3043: real time     54.7317

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5826996E-02  (-0.8931355E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.313340      0.000000     -0.621473 electrons x Angstroem
 Tr[quadrupol]     -1361.470863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148572 eV
 added-field ion interaction         14.940020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50195E-01    rms(broyden)= 0.50195E-01
  rms(prec ) = 0.61871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8260
  5.5450  4.5912  4.4936  4.2765  4.2765  3.5886  3.5886  3.2820  3.1551  3.0254
  2.8963  1.9523  1.9523  2.4927  2.2790  2.2790  2.2954  2.1311  2.0405  2.0405
  1.7382  0.3521  0.3521  0.0159  0.0487  0.1704  1.3872  0.8941  0.8941  0.5658
  0.5658  0.3916  1.1430  0.9731  0.9731  1.0194  0.5178  0.6592  0.6592  0.7665
  0.7665  0.7413  0.7413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23598112
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.69891188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11263055
  PAW double counting   =     10806.14883892   -10831.03596253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.28758626
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46059928 eV

  energy without entropy =     -237.46059928  energy(sigma->0) =     -237.46059928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time      1.9856: real time      1.9956
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     50.9945: real time     51.3700
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3450: real time      4.3704
    MIXING:  cpu time      0.2839: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     57.6155: real time     58.0283

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1610381E-02  (-0.3208875E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309770      0.000000     -0.619784 electrons x Angstroem
 Tr[quadrupol]     -1361.369390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147765 eV
 added-field ion interaction         14.899410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50410E-01    rms(broyden)= 0.50410E-01
  rms(prec ) = 0.62090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7974
  5.5957  4.5771  4.5452  4.2780  4.2780  3.5905  3.5905  3.3064  3.1581  2.9790
  2.9512  1.9545  1.9545  2.2896  2.2896  2.5055  2.3796  2.0904  2.0255  2.0255
  0.4202  0.4202  1.6933  0.0131  0.0486  0.1040  0.1549  0.9259  0.9259  1.4094
  0.5523  0.5523  1.1735  1.0339  1.0339  0.4105  0.9497  0.5192  0.7234  0.7234
  0.6645  0.6645  0.8367  0.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.19617760
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.60732028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11249835
  PAW double counting   =     10806.17165011   -10831.05895491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.34067133
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46220966 eV

  energy without entropy =     -237.46220966  energy(sigma->0) =     -237.46220966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time      1.9845: real time      1.9952
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     39.3928: real time     39.6816
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3300: real time      4.3567
    MIXING:  cpu time      0.2721: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     45.9858: real time     46.3135

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2899892E-03  (-0.2721327E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5235380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311077      0.000000     -0.620402 electrons x Angstroem
 Tr[quadrupol]     -1361.352307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148060 eV
 added-field ion interaction         14.914282 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50420E-01    rms(broyden)= 0.50420E-01
  rms(prec ) = 0.62102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8307
  5.4893  4.8089  4.4441  4.1304  4.1304  3.7538  3.4760  3.2188  2.9661  2.6975
  2.6975  2.5009  1.6953  1.6953  2.1033  2.1033  1.3037  1.3037  2.1058  1.9138
  1.6927  1.5689  1.5689  0.2627  0.2627  0.0150  0.0470  0.8760  0.8760  0.3037
  0.3961  0.3961  1.0813  0.9255  0.9255  0.5518  0.5518  0.7512  0.7512  0.8872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.21075402
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.58439480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11227810
  PAW double counting   =     10806.17635944   -10831.06357194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.37775528
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46191967 eV

  energy without entropy =     -237.46191967  energy(sigma->0) =     -237.46191967


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time      1.9838: real time      1.9964
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     47.8862: real time     48.2414
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3378: real time      4.3638
    MIXING:  cpu time      0.2567: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time     54.4705: real time     54.8656

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8078074E-02  (-0.1745732E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5236267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.282452      0.000000     -0.606857 electrons x Angstroem
 Tr[quadrupol]     -1361.711119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141666 eV
 added-field ion interaction         14.588657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50305E-01    rms(broyden)= 0.50305E-01
  rms(prec ) = 0.61988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8307
  5.7211  4.8086  4.4756  4.1270  4.1270  3.7576  3.5796  3.3249  2.8591  2.8591
  2.7943  2.5035  2.2250  2.2250  2.2843  1.6346  1.6346  1.9030  1.3383  1.3383
  1.6959  1.5328  1.5328  0.2145  0.2145  0.0152  0.8245  0.8245  0.1848  0.1848
  0.2504  1.2278  1.0081  1.0081  0.5594  0.5594  1.0241  0.5810  0.5810  0.7578
  0.7578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.89152374
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.70592517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11529299
  PAW double counting   =     10806.50978519   -10831.39863724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1629.94644804
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46999774 eV

  energy without entropy =     -237.46999774  energy(sigma->0) =     -237.46999774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time      1.9852: real time      1.9989
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.0842: real time     50.4673
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3231: real time      4.3535
    MIXING:  cpu time      0.2711: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time     56.6695: real time     57.0980

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.4696826E-02  (-0.1219493E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5232593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.298019      0.000000     -0.614223 electrons x Angstroem
 Tr[quadrupol]     -1361.188510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145126 eV
 added-field ion interaction         14.765741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50377E-01    rms(broyden)= 0.50377E-01
  rms(prec ) = 0.62025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  5.7608  4.8017  4.5257  4.0858  4.0858  3.7507  3.7507  3.4474  3.1641  2.8852
  2.7289  2.5081  2.3090  2.3090  2.1786  2.1786  1.4337  1.4337  1.9259  1.7328
  1.7328  1.2865  1.2865  1.3414  1.3414  0.2853  0.2853  0.0064  0.0332  1.0504
  1.0238  0.7311  0.7311  0.2887  0.3317  0.5316  0.5316  0.7663  0.7663  0.7934
  0.5768  0.5768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.06514829
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81082.45251556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11473076
  PAW double counting   =     10805.58930899   -10830.47602445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1630.37035975
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46530092 eV

  energy without entropy =     -237.46530092  energy(sigma->0) =     -237.46530092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time      1.9869: real time      1.9995
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.0190: real time     48.3753
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3315: real time      4.3659
    MIXING:  cpu time      0.2737: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     54.6174: real time     55.0227

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.9050097E-02  (-0.3489031E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5233332 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.341539      0.000000     -0.634817 electrons x Angstroem
 Tr[quadrupol]     -1359.735007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155020 eV
 added-field ion interaction         15.260799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51041E-01    rms(broyden)= 0.51041E-01
  rms(prec ) = 0.62695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8511
  5.9353  4.7966  4.5008  4.0661  4.0661  3.8412  3.6491  3.6491  3.1758  2.9231
  2.8185  2.5015  2.3149  2.3149  2.1626  2.1626  1.5506  1.5506  1.9946  1.7197
  1.7197  1.4022  1.4022  0.4081  0.4081  0.0078  0.0236  1.3552  1.3552  1.0816
  1.0816  0.8040  0.8040  0.2624  0.9013  0.9013  0.4507  0.4507  0.7585  0.5726
  0.5726  0.5351  0.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.55031108
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81081.69122102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10920517
  PAW double counting   =     10804.62315461   -10829.50801367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1631.60409780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45625082 eV

  energy without entropy =     -237.45625082  energy(sigma->0) =     -237.45625082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time      1.9879: real time      1.9997
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     48.9821: real time     49.3290
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      4.3271: real time      4.3574
    MIXING:  cpu time      0.2891: real time      0.2909
    --------------------------------------------
      LOOP:  cpu time     55.5920: real time     55.9827

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7442251E-02  (-0.2114236E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5233025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375586      0.000000     -0.650928 electrons x Angstroem
 Tr[quadrupol]     -1358.930083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162989 eV
 added-field ion interaction         15.648108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51413E-01    rms(broyden)= 0.51413E-01
  rms(prec ) = 0.63063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8505
  5.9659  4.7953  4.4329  4.2295  4.2295  3.9748  3.6147  3.6147  3.2193  2.9452
  2.8224  1.8564  1.8564  2.5137  2.2457  2.2457  2.2680  2.2680  1.9991  1.7424
  1.7424  1.3590  1.3590  1.3955  1.3955  0.0534  0.0041  0.3313  0.3313  1.1499
  1.1499  0.2511  0.8007  0.8007  0.9504  0.9504  0.4701  0.4701  0.5602  0.5602
  0.7165  0.7165  0.5310  0.5310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92965165
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81081.18964027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10750920
  PAW double counting   =     10803.75410237   -10828.63782707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1632.47701524
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44880857 eV

  energy without entropy =     -237.44880857  energy(sigma->0) =     -237.44880857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time      1.9881: real time      1.9996
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     48.9629: real time     49.3058
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3178: real time      4.3616
    MIXING:  cpu time      0.2661: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time     55.5405: real time     55.9404

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6110673E-02  (-0.1692747E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5233285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422772      0.000000     -0.673256 electrons x Angstroem
 Tr[quadrupol]     -1357.080055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174362 eV
 added-field ion interaction         16.184874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52268E-01    rms(broyden)= 0.52268E-01
  rms(prec ) = 0.64023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9042
  5.5477  4.3847  4.3317  4.2252  3.8308  3.8308  3.1532  3.1532  3.3849  3.0736
  2.8221  2.5941  2.1701  2.1701  2.3691  2.3691  2.1850  2.1850  1.9542  0.8182
  0.8182  1.7204  1.4885  1.4885  0.0135  0.0135  1.1370  1.1370  0.9205  0.9205
  0.3077  0.6706  0.6706  0.3999  0.4807  0.4807  0.7805  0.7805  0.6071  0.7801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45504446
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81080.09332523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10474879
  PAW double counting   =     10802.87468180   -10827.75725917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1634.09099934
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44269789 eV

  energy without entropy =     -237.44269789  energy(sigma->0) =     -237.44269789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time      1.9878: real time      1.9996
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.3671: real time     48.7333
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3363: real time      4.3611
    MIXING:  cpu time      0.2615: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time     54.9588: real time     55.3629

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8979189E-02  (-0.1581938E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5228150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.313555      0.000000     -0.621575 electrons x Angstroem
 Tr[quadrupol]     -1362.427371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148621 eV
 added-field ion interaction         14.942471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49584E-01    rms(broyden)= 0.49584E-01
  rms(prec ) = 0.60950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9093
  5.6749  4.3807  4.3807  4.1768  3.8092  3.8092  3.1583  3.1583  3.3339  3.1137
  2.9177  2.7543  2.3134  2.3134  2.5095  2.3516  0.7784  0.7784  1.8793  1.8793
  1.9488  1.8298  1.8298  1.5431  1.5431  0.0147  0.0147  1.1248  1.1248  0.7446
  0.7446  0.3064  0.4126  0.4126  0.8834  0.8834  0.5466  0.5466  0.7916  0.7916
  0.7745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.23838291
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.23946050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12537438
  PAW double counting   =     10802.77999497   -10827.66201322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1627.75836642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45167708 eV

  energy without entropy =     -237.45167708  energy(sigma->0) =     -237.45167708


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time      1.9956: real time      2.0055
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.2688: real time     49.7719
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3391: real time      4.3687
    MIXING:  cpu time      0.2648: real time      0.2668
    --------------------------------------------
      LOOP:  cpu time     55.8744: real time     56.4191

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4053331E-02  (-0.2633871E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5226905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.294869      0.000000     -0.612733 electrons x Angstroem
 Tr[quadrupol]     -1362.293207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144422 eV
 added-field ion interaction         14.729904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49847E-01    rms(broyden)= 0.49847E-01
  rms(prec ) = 0.61107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8979
  5.7941  4.3186  4.3186  4.3260  3.8759  3.8759  3.1303  3.1303  3.3383  3.2595
  3.0661  2.7077  2.4218  2.4218  2.2641  2.2641  2.0847  2.0847  0.7844  0.7844
  1.9753  1.9753  1.7848  0.0268  0.0268  1.2682  1.2682  1.3141  1.3141  0.3147
  0.3832  0.3832  0.7215  0.7215  0.8104  0.8104  0.8982  0.8359  0.8359  0.6754
  0.5378  0.5791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.03001477
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.80964360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12699370
  PAW double counting   =     10804.13403403   -10829.01754501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1626.98399510
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45573042 eV

  energy without entropy =     -237.45573042  energy(sigma->0) =     -237.45573042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time      1.9942: real time      2.0062
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.0488: real time     48.4095
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3298: real time      4.3526
    MIXING:  cpu time      0.2788: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     54.6578: real time     55.0552

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7645743E-02  (-0.1805604E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5227947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.273543      0.000000     -0.602641 electrons x Angstroem
 Tr[quadrupol]     -1360.995051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139704 eV
 added-field ion interaction         14.487313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50491E-01    rms(broyden)= 0.50491E-01
  rms(prec ) = 0.61687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9360
  6.2604  4.5294  4.3447  4.1117  4.1117  3.8837  3.2405  3.2405  3.4439  3.2885
  3.1771  2.7312  2.7312  2.3092  2.3092  2.4404  0.7004  0.7004  2.2275  1.9808
  1.9808  1.9552  1.4663  1.4663  1.6930  1.6930  0.0226  0.0226  1.3858  0.8251
  0.8251  0.3161  0.4296  0.4296  0.5220  0.5390  0.8032  0.8032  0.9725  0.9725
  0.7757  0.7757  0.8092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.79214090
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.59793135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12790022
  PAW double counting   =     10804.30478547   -10829.18830368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1626.96637852
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.46337616 eV

  energy without entropy =     -237.46337616  energy(sigma->0) =     -237.46337616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time      1.9999: real time      2.0110
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.3902: real time     50.7744
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3321: real time      4.3678
    MIXING:  cpu time      0.2842: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time     57.0127: real time     57.4450

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.6829966E-02  (-0.1843741E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5228306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.243771      0.000000     -0.588553 electrons x Angstroem
 Tr[quadrupol]     -1360.279776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133249 eV
 added-field ion interaction         14.148639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50617E-01    rms(broyden)= 0.50617E-01
  rms(prec ) = 0.61715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9458
  7.0733  4.5151  4.3474  4.0981  4.0981  4.0148  3.2683  3.2683  3.4187  3.4187
  3.1620  2.7991  2.6546  2.3034  2.3034  2.4416  2.3183  2.3183  2.0510  1.9881
  1.5971  1.5971  1.7706  1.7706  0.7789  0.7789  0.0230  0.0230  0.8188  0.8188
  1.0759  1.0759  0.3398  0.3398  0.7965  0.7965  0.9783  0.7684  0.7684  0.8100
  0.4832  0.4832  0.5063  0.5536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.45992320
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.76509402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13176629
  PAW double counting   =     10804.49435054   -10829.37824215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1626.47732080
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47020612 eV

  energy without entropy =     -237.47020612  energy(sigma->0) =     -237.47020612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time      1.9999: real time      2.0096
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     48.9271: real time     49.2894
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3225: real time      4.3488
    MIXING:  cpu time      0.2742: real time      0.2755
    --------------------------------------------
      LOOP:  cpu time     55.5302: real time     55.9298

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9661105E-02  (-0.1282433E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5231225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.203132      0.000000     -0.569323 electrons x Angstroem
 Tr[quadrupol]     -1359.028638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124684 eV
 added-field ion interaction         13.686341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50491E-01    rms(broyden)= 0.50491E-01
  rms(prec ) = 0.61530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9544
  6.2884  4.5159  4.2595  4.2595  3.8336  3.4263  3.4263  2.9881  2.9881  2.9368
  2.9368  2.6854  2.5103  2.5103  0.0058  0.1146  2.2474  2.2474  2.0411  2.0411
  1.7603  1.7603  1.7836  1.5193  1.5193  0.5883  0.5883  0.3910  0.3910  0.7884
  0.7884  1.3477  0.5564  0.6771  0.8024  0.8024  0.9215  0.9215  1.0032  1.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.00619036
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81085.47405008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13359558
  PAW double counting   =     10804.61158909   -10829.49616336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1626.32543961
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47986723 eV

  energy without entropy =     -237.47986723  energy(sigma->0) =     -237.47986723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time      1.9893: real time      1.9996
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     49.8318: real time     50.1912
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3455: real time      4.3715
    MIXING:  cpu time      0.2563: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time     56.4299: real time     56.8269

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1909239E-01  (-0.6328546E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5221855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.099883      0.000000     -0.520465 electrons x Angstroem
 Tr[quadrupol]     -1358.987206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104202 eV
 added-field ion interaction         12.511820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49174E-01    rms(broyden)= 0.49174E-01
  rms(prec ) = 0.59839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9503
  6.2523  4.6738  4.2259  4.2259  3.8250  3.4391  3.4391  2.7378  2.7378  2.6713
  2.6713  2.9114  2.9114  2.8501  2.7114  2.1889  2.1889  2.1042  2.1042  0.0043
  1.8303  1.6448  1.6448  0.1270  0.7836  0.7836  0.7616  0.7616  0.3605  0.3605
  0.4039  1.4134  1.1930  1.1930  0.6007  0.6819  0.8040  0.8040  0.9590  0.9590
  1.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.85215105
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81086.34020866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14634170
  PAW double counting   =     10803.66291700   -10828.54672943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1624.33784209
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49895962 eV

  energy without entropy =     -237.49895962  energy(sigma->0) =     -237.49895962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time      1.9894: real time      1.9993
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     48.3901: real time     48.7598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3310: real time      4.3544
    MIXING:  cpu time      0.2697: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     54.9861: real time     55.3942

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2790638E-01  (-0.1272808E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5210395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.172674      0.000000     -0.554910 electrons x Angstroem
 Tr[quadrupol]     -1359.190083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118451 eV
 added-field ion interaction         13.339860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48609E-01    rms(broyden)= 0.48609E-01
  rms(prec ) = 0.59152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9379
  6.2207  4.7955  4.2773  4.2345  3.8557  3.5011  3.5011  2.7110  2.7110  3.1280
  2.9625  2.9625  2.7100  2.5443  2.5443  2.2784  2.2784  2.1002  2.1002  0.0051
  0.1907  0.1907  1.8577  0.9043  0.9043  1.5515  1.5515  1.5454  0.3355  0.4395
  0.5617  0.5617  0.8013  0.8013  0.9245  0.9245  0.6813  1.2583  1.0614  1.0614
  0.9306  0.9306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.66594227
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81086.86740256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14527411
  PAW double counting   =     10802.52817909   -10827.41082576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1624.59663120
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47105324 eV

  energy without entropy =     -237.47105324  energy(sigma->0) =     -237.47105324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time      1.9903: real time      2.0001
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.6109: real time     48.9560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3466: real time      4.3747
    MIXING:  cpu time      0.2761: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     55.2298: real time     55.6143

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2604112E-01  (-0.2109835E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5199901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.231484      0.000000     -0.582739 electrons x Angstroem
 Tr[quadrupol]     -1360.147446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130629 eV
 added-field ion interaction         14.008861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47546E-01    rms(broyden)= 0.47546E-01
  rms(prec ) = 0.57783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9579
  6.2234  4.8150  4.2669  4.2669  3.9294  3.5503  3.5503  2.7876  2.7876  3.3800
  3.0601  2.9012  2.7467  2.5179  2.5179  2.2548  2.2548  2.2112  2.0550  2.0550
  0.0047  0.2170  0.2170  1.8776  1.6645  1.6645  1.1829  1.1829  0.8972  0.8972
  1.4636  0.3404  0.5949  0.5949  0.4462  0.5050  1.0686  1.0044  1.0044  0.8599
  0.8599  0.7545  0.7545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.32276428
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81088.12849352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14493808
  PAW double counting   =     10803.19523046   -10828.07788441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1623.96597780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44501212 eV

  energy without entropy =     -237.44501212  energy(sigma->0) =     -237.44501212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time      2.0009: real time      2.0127
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     46.8049: real time     47.1670
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3797: real time      4.4061
    MIXING:  cpu time      0.2880: real time      0.2900
    --------------------------------------------
      LOOP:  cpu time     53.4795: real time     53.8820

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7882996E-01  (-0.1357195E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5176161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452769      0.000000     -0.687451 electrons x Angstroem
 Tr[quadrupol]     -1360.699610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181792 eV
 added-field ion interaction         16.526112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46543E-01    rms(broyden)= 0.46543E-01
  rms(prec ) = 0.55924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9589
  6.0803  4.7688  4.3372  4.3372  3.9260  3.5855  3.5855  3.0184  3.0184  3.3585
  3.0509  3.0509  2.6623  2.6623  2.7227  2.3654  2.3091  2.1937  2.1937  1.8880
  1.8880  0.0066  0.1509  0.1509  1.6638  1.6638  1.3468  1.3468  1.5176  0.8525
  0.8525  0.3436  1.0959  0.4645  0.4911  0.9801  0.9801  0.8514  0.8514  0.7098
  0.7098  0.6648  0.7472  0.7472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78885276
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81091.66735024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14037111
  PAW double counting   =     10802.93539108   -10827.81332882
  entropy T*S    EENTRO =        -0.00002624
  eigenvalues    EBANDS =     -1622.81450262
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36618216 eV

  energy without entropy =     -237.36615592  energy(sigma->0) =     -237.36616904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time      1.9993: real time      2.0099
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.7267: real time     53.1000
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4285: real time      4.4536
    MIXING:  cpu time      0.2658: real time      0.2676
    --------------------------------------------
      LOOP:  cpu time     59.4267: real time     59.8374

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4463117E-01  (-0.3571126E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4758807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.520882      0.000000     -0.719682 electrons x Angstroem
 Tr[quadrupol]     -1361.910058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199239 eV
 added-field ion interaction         17.300939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21798E+00    rms(broyden)= 0.21797E+00
  rms(prec ) = 0.25016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8931
  5.3416  4.2132  4.2132  3.9551  3.4169  3.4169  3.6652  3.3474  3.1550  3.1550
  2.9426  2.9426  2.5004  2.5004  2.2151  2.2151  2.0202  2.0202  0.0086  0.0385
  0.0385  0.4260  0.4260  1.5379  1.5379  1.7245  0.4249  1.4190  1.3711  0.8441
  0.8441  1.1294  1.1294  0.6327  0.6632  0.7880  0.7880  0.8804  0.8804  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.54623297
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.48877563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14186679
  PAW double counting   =     10802.53939812   -10827.41434375
  entropy T*S    EENTRO =        -0.00797191
  eigenvalues    EBANDS =     -1621.79163073
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41081333 eV

  energy without entropy =     -237.40284142  energy(sigma->0) =     -237.40682738


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time      2.0022: real time      2.0147
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     47.4383: real time     47.7767
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3983: real time      4.4269
    MIXING:  cpu time      0.2599: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time     54.1053: real time     54.4862

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3678179E-01  (-0.3312964E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4842471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.489211      0.000000     -0.704695 electrons x Angstroem
 Tr[quadrupol]     -1366.896254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191027 eV
 added-field ion interaction         16.940655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17891E+00    rms(broyden)= 0.17891E+00
  rms(prec ) = 0.20291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8860
  5.8245  4.7393  4.1680  4.1680  3.4261  3.4261  3.7046  3.3582  3.3582  3.2182
  2.9018  2.9018  2.6379  2.4782  2.2364  2.2364  1.9499  1.9499  0.0031  0.0780
  0.0780  0.1259  0.4165  0.4165  1.5827  1.5827  1.6464  0.4024  0.8447  0.8447
  1.4286  0.7436  0.7436  0.7108  0.7108  0.8755  0.8755  1.2684  1.1515  1.1515
  0.9633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.19416053
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.55334782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14829258
  PAW double counting   =     10804.00893253   -10828.88606823
  entropy T*S    EENTRO =        -0.00709241
  eigenvalues    EBANDS =     -1618.34331952
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37403154 eV

  energy without entropy =     -237.36693913  energy(sigma->0) =     -237.37048534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time      2.0039: real time      2.0166
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.3107: real time     48.7240
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4158: real time      4.4431
    MIXING:  cpu time      0.2645: real time      0.2662
    --------------------------------------------
      LOOP:  cpu time     55.0012: real time     55.4562

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7345635E-02  (-0.1943022E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4819506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.490141      0.000000     -0.705136 electrons x Angstroem
 Tr[quadrupol]     -1365.581368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191266 eV
 added-field ion interaction         16.951242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18909E+00    rms(broyden)= 0.18909E+00
  rms(prec ) = 0.21575E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8826
  6.1960  4.9200  4.2410  3.8864  3.8864  3.7417  3.7417  3.5000  3.2462  3.2462
  3.0982  2.8956  2.7213  2.4270  2.1523  2.1523  2.0716  2.0134  0.2012  1.5726
  1.5726  0.0095  0.0702  0.0702  0.4786  0.4786  0.1261  1.6570  1.4715  0.4190
  0.7852  0.7852  1.2065  1.2065  0.7589  0.7589  0.7286  0.7286  0.8903  0.8903
  1.0982  0.9681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.20450844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.98436528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14687217
  PAW double counting   =     10803.39700091   -10828.27225995
  entropy T*S    EENTRO =        -0.00783003
  eigenvalues    EBANDS =     -1618.92971425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38137718 eV

  energy without entropy =     -237.37354715  energy(sigma->0) =     -237.37746217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time      2.0084: real time      2.0190
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     48.3233: real time     48.6741
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4178: real time      4.4618
    MIXING:  cpu time      0.2790: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     55.0344: real time     55.4417

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1760862E-01  (-0.2445013E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4982904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468198      0.000000     -0.694752 electrons x Angstroem
 Tr[quadrupol]     -1365.021787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185674 eV
 added-field ion interaction         16.701625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10817E+00    rms(broyden)= 0.10817E+00
  rms(prec ) = 0.12437E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8394
  6.2425  4.6677  4.4586  3.5760  3.5760  3.7841  3.7841  3.4842  3.2345  3.2345
  3.0956  2.8598  2.7805  2.4268  2.1877  2.1877  2.0856  2.0856  1.6415  1.6415
  1.5811  1.5811  0.1510  0.0776  0.0468  0.0468  0.0067  0.5820  0.5820  0.2823
  1.2137  1.2137  0.4332  0.8081  0.8081  0.6638  0.6638  0.8807  0.8807  0.7785
  0.7785  1.0578  0.9439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96048360
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.56753378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14680108
  PAW double counting   =     10803.23185551   -10828.10733281
  entropy T*S    EENTRO =        -0.00581653
  eigenvalues    EBANDS =     -1619.08663642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36376856 eV

  energy without entropy =     -237.35795202  energy(sigma->0) =     -237.36086029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time      2.0078: real time      2.0196
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.2322: real time     46.5931
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4153: real time      4.4522
    MIXING:  cpu time      0.2847: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     52.9473: real time     53.3589

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2574683E-01  (-0.6559618E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4777872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.500251      0.000000     -0.709920 electrons x Angstroem
 Tr[quadrupol]     -1365.027463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193870 eV
 added-field ion interaction         17.066250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20498E+00    rms(broyden)= 0.20498E+00
  rms(prec ) = 0.23497E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8381
  6.2410  4.7887  4.4260  3.6348  3.6348  3.8396  3.8396  3.4313  3.2461  3.2461
  3.2169  0.7332  2.8129  2.8129  2.3663  2.2312  2.2312  0.7714  0.7714  1.9976
  1.9976  1.6328  1.6328  0.0010  0.0069  0.1246  0.1246  1.5907  1.5907  0.2045
  0.3790  0.5292  0.5292  0.9957  0.9957  1.1674  1.1674  0.7885  0.7885  0.7191
  1.0097  0.8933  0.8933  0.8402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.31691228
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.66459838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14502352
  PAW double counting   =     10803.05514579   -10827.93011173
  entropy T*S    EENTRO =        -0.00694815
  eigenvalues    EBANDS =     -1619.36934952
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38951539 eV

  energy without entropy =     -237.38256723  energy(sigma->0) =     -237.38604131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time      2.0041: real time      2.0155
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     46.8803: real time     47.2133
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4114: real time      4.4399
    MIXING:  cpu time      0.2708: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time     53.5733: real time     53.9479

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7865103E-02  (-0.1352681E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4743742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.500126      0.000000     -0.709860 electrons x Angstroem
 Tr[quadrupol]     -1364.923763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193838 eV
 added-field ion interaction         17.064826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23919E+00    rms(broyden)= 0.23919E+00
  rms(prec ) = 0.27393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7776
  5.9166  4.2967  4.2967  3.9677  3.2091  3.2091  3.6173  3.6173  3.2745  0.9581
  2.7736  2.7185  2.3153  2.3153  2.1584  2.0721  2.0721  0.4725  0.4725  0.0642
  0.0642  0.0038  0.0162  0.8291  0.8291  1.4609  1.4609  1.6119  1.6119  1.6184
  0.3869  0.3869  1.3308  0.3749  0.8532  0.8532  0.9912  0.9912  0.7430  0.8883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.31552093
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.69947573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14590550
  PAW double counting   =     10803.15256126   -10828.02736381
  entropy T*S    EENTRO =        -0.00836652
  eigenvalues    EBANDS =     -1619.34057293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39738049 eV

  energy without entropy =     -237.38901398  energy(sigma->0) =     -237.39319723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time      2.0036: real time      2.0146
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.5504: real time     46.8883
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4990: real time      4.5271
    MIXING:  cpu time      0.2579: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time     53.3173: real time     53.6957

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1157743E+01  (-0.7711403E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3126749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.638030      0.000000     -0.775117 electrons x Angstroem
 Tr[quadrupol]     -1367.563202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231114 eV
 added-field ion interaction         18.633563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11240E+01    rms(broyden)= 0.11240E+01
  rms(prec ) = 0.13584E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7559
  6.2060  4.5987  4.2586  3.2573  3.2573  3.8834  3.5778  3.5778  1.1642  3.1845
  2.7758  2.7152  2.2460  2.2460  2.3182  2.3182  2.1645  1.6328  1.6328  1.4509
  1.4509  1.5074  1.3481  0.4395  0.4395  0.7589  0.7589  0.0576  0.0576  0.0584
  0.0037  0.0014  0.3503  0.3503  0.9304  0.9304  0.8560  0.8560  0.6692  0.8748
  0.8261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.84698220
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81098.99343105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15106457
  PAW double counting   =     10804.75487082   -10829.62896504
  entropy T*S    EENTRO =        -0.00723159
  eigenvalues    EBANDS =     -1618.74282394
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.55512321 eV

  energy without entropy =     -238.54789162  energy(sigma->0) =     -238.55150741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time      2.0052: real time      2.0169
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.3831: real time     45.7069
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3780: real time      4.4030
    MIXING:  cpu time      0.2690: real time      0.2702
    --------------------------------------------
      LOOP:  cpu time     52.0415: real time     52.4032

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1195420E+01  (-0.8762278E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5177406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468505      0.000000     -0.694897 electrons x Angstroem
 Tr[quadrupol]     -1366.488240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185752 eV
 added-field ion interaction         16.705113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41235E-01    rms(broyden)= 0.41141E-01
  rms(prec ) = 0.50641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7452
  6.2035  4.5154  4.2351  4.2351  3.3310  3.3310  3.4851  3.4851  1.2697  3.2084
  2.7746  2.7208  2.3559  2.3559  2.2386  2.2386  2.1048  1.6754  1.6754  1.4385
  1.4385  0.4461  0.4461  0.8412  0.8412  0.0765  0.0765  0.0013  0.0034  0.0525
  1.4210  0.3506  0.3506  1.0069  1.0069  1.1045  1.1045  0.7332  0.7332  0.8305
  0.8305  0.7248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96389377
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.14481871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13505019
  PAW double counting   =     10804.17140295   -10829.04988879
  entropy T*S    EENTRO =        -0.00010689
  eigenvalues    EBANDS =     -1619.49964682
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35970351 eV

  energy without entropy =     -237.35959661  energy(sigma->0) =     -237.35965006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time      2.0107: real time      2.0211
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.3087: real time     49.6834
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3880: real time      4.4134
    MIXING:  cpu time      0.2791: real time      0.2808
    --------------------------------------------
      LOOP:  cpu time     55.9926: real time     56.4048

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1166700E-02  (-0.2971046E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5089114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.494301      0.000000     -0.707104 electrons x Angstroem
 Tr[quadrupol]     -1366.394341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192335 eV
 added-field ion interaction         16.998556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20230E-01    rms(broyden)= 0.20225E-01
  rms(prec ) = 0.25849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7212
  6.1616  4.4507  4.4507  4.0904  4.0904  3.3016  3.3016  1.1333  3.2262  3.2198
  2.9092  2.5995  2.3033  2.3033  2.2196  2.2196  2.1599  1.8160  1.5582  1.5582
  1.4488  1.4488  0.4524  0.4524  0.8617  0.8617  0.1083  0.1083  0.0536  0.0035
  0.0014  0.2669  0.2669  1.0859  1.0859  0.4522  1.0584  1.0584  0.7462  0.7462
  0.8363  0.8363  0.6963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.25075361
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.01301177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12770647
  PAW double counting   =     10803.33152009   -10828.20823043
  entropy T*S    EENTRO =        -0.00342931
  eigenvalues    EBANDS =     -1619.91058967
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36087021 eV

  energy without entropy =     -237.35744090  energy(sigma->0) =     -237.35915555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time      2.0131: real time      2.0232
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.4327: real time     47.8018
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3846: real time      4.4136
    MIXING:  cpu time      0.2890: real time      0.2905
    --------------------------------------------
      LOOP:  cpu time     54.1255: real time     54.5352

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2982928E-02  (-0.5898524E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5114800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.484117      0.000000     -0.702285 electrons x Angstroem
 Tr[quadrupol]     -1367.151849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189722 eV
 added-field ion interaction         16.882709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18768E-01    rms(broyden)= 0.18768E-01
  rms(prec ) = 0.22816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  6.1792  4.4478  4.4478  4.1306  4.1306  1.3882  3.4150  3.4150  3.2191  3.2018
  2.8386  2.7772  2.1129  2.1129  2.3568  2.3228  2.3228  2.0743  1.8007  1.8007
  1.3472  1.3472  1.4304  1.4304  0.4273  0.4273  0.8495  0.8495  0.0672  0.0672
  0.0033  0.0016  0.0619  0.3778  0.3778  0.7128  0.7128  1.0039  1.0039  0.8408
  0.8408  0.8616  0.8616  0.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13751979
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.60032164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12876285
  PAW double counting   =     10803.10756031   -10827.98337058
  entropy T*S    EENTRO =        -0.00266386
  eigenvalues    EBANDS =     -1619.20978496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35788728 eV

  energy without entropy =     -237.35522342  energy(sigma->0) =     -237.35655535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time      2.0109: real time      2.0226
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     49.8401: real time     50.2048
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3978: real time      4.4269
    MIXING:  cpu time      0.2672: real time      0.2687
    --------------------------------------------
      LOOP:  cpu time     56.5229: real time     56.9300

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6727617E-02  (-0.2956245E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5181189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447072      0.000000     -0.684755 electrons x Angstroem
 Tr[quadrupol]     -1368.527777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180369 eV
 added-field ion interaction         16.461300 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42167E-01    rms(broyden)= 0.42167E-01
  rms(prec ) = 0.51746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7420
  5.2405  3.9571  3.9571  4.4048  3.5852  3.5852  3.6273  3.6273  1.1970  3.1032
  2.6990  2.6219  2.2752  2.2752  2.1369  2.0133  2.0133  1.7380  1.7380  1.6526
  0.6535  0.6535  0.0006  0.0018  0.0491  0.0491  0.0643  0.7483  0.7483  0.4030
  0.4030  1.1115  1.1115  1.1388  1.0357  0.8019  0.8019  0.7501  0.8525  0.8525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72546379
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.93714693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13077349
  PAW double counting   =     10803.20134258   -10828.07843357
  entropy T*S    EENTRO =        -0.00000854
  eigenvalues    EBANDS =     -1618.47101652
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36461490 eV

  energy without entropy =     -237.36460636  energy(sigma->0) =     -237.36461063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time      2.0143: real time      2.0275
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6452: real time     45.9749
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3291: real time      4.3607
    MIXING:  cpu time      0.2588: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time     52.2532: real time     52.6293

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2870356E-01  (-0.1984343E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5190174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.362970      0.000000     -0.644958 electrons x Angstroem
 Tr[quadrupol]     -1370.058823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160013 eV
 added-field ion interaction         15.504591 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42426E-01    rms(broyden)= 0.42426E-01
  rms(prec ) = 0.52280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7523
  5.2647  4.5644  4.0580  4.0580  1.8561  3.6214  3.4446  3.4446  3.1172  3.1172
  2.9031  2.6074  2.5351  2.2977  2.2977  1.9993  1.9993  1.6072  1.6072  1.5612
  1.5612  0.7075  0.7075  0.0401  0.0401  0.0006  0.0021  0.1000  0.8161  0.8161
  1.3667  0.3360  0.5020  1.1170  0.6730  0.9014  0.9014  0.8593  0.8593  0.7885
  0.7885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.78911117
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.90577729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12790867
  PAW double counting   =     10802.96910894   -10827.84820583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.58987492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39331846 eV

  energy without entropy =     -237.39331846  energy(sigma->0) =     -237.39331846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time      2.0193: real time      2.0309
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     45.9283: real time     46.2904
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3842: real time      4.4172
    MIXING:  cpu time      0.2690: real time      0.2703
    --------------------------------------------
      LOOP:  cpu time     52.6080: real time     53.0161

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1587784E-01  (-0.9250376E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5187896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414039      0.000000     -0.669124 electrons x Angstroem
 Tr[quadrupol]     -1371.094944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172229 eV
 added-field ion interaction         16.085529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42323E-01    rms(broyden)= 0.42323E-01
  rms(prec ) = 0.52105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7406
  5.3767  4.6185  4.0699  4.0699  1.0835  3.6450  3.3461  3.3461  3.2452  3.2452
  3.0120  2.5362  2.4987  2.3769  2.3769  2.1017  1.9789  1.6225  1.6225  0.7689
  0.7689  1.7247  1.5246  1.5246  0.0649  0.0649  0.0359  0.0019  0.0011  0.8254
  0.8254  1.2752  0.3509  0.8060  0.8060  0.5157  0.6782  0.9625  0.8685  0.8685
  0.8344  0.8344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35783364
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.41828897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12390558
  PAW double counting   =     10801.67347209   -10826.55073221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.62804155
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37744062 eV

  energy without entropy =     -237.37744062  energy(sigma->0) =     -237.37744062


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time      2.0203: real time      2.0311
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.0760: real time     50.5568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3769: real time      4.4023
    MIXING:  cpu time      0.2799: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     56.7594: real time     57.2779

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9764590E-03  (-0.2651636E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5192544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396577      0.000000     -0.660861 electrons x Angstroem
 Tr[quadrupol]     -1372.252304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168001 eV
 added-field ion interaction         15.886897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42076E-01    rms(broyden)= 0.42076E-01
  rms(prec ) = 0.51725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7371
  5.8081  4.4737  4.0229  4.0229  3.6448  3.4587  3.4587  3.2225  2.9724  2.9724
  0.7487  2.8828  2.4869  2.4869  2.3892  2.2666  1.9382  1.9382  1.9071  1.5874
  1.5874  0.8235  0.8235  1.5081  0.0763  0.0763  0.0020  0.0024  0.0243  0.3636
  0.3636  0.7342  0.7342  1.2556  0.5283  0.9614  0.9614  0.7163  0.7687  0.7687
  0.9839  0.9839  0.9594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16342880
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.06208593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12466132
  PAW double counting   =     10801.21223852   -10826.08890260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.79216800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37841708 eV

  energy without entropy =     -237.37841708  energy(sigma->0) =     -237.37841708


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time      2.0192: real time      2.0330
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     50.1163: real time     50.4845
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3659: real time      4.4067
    MIXING:  cpu time      0.2846: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     56.7916: real time     57.2165

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1606952E-02  (-0.2808540E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5190139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393879      0.000000     -0.659584 electrons x Angstroem
 Tr[quadrupol]     -1372.603111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167353 eV
 added-field ion interaction         15.856197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41900E-01    rms(broyden)= 0.41900E-01
  rms(prec ) = 0.51459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7522
  5.7724  4.0720  4.0720  4.0902  3.8445  3.8445  3.5800  3.3590  3.3590  2.9942
  2.9942  2.5687  2.3948  2.3948  2.3809  0.8492  0.8492  2.2231  2.0781  1.6504
  1.6504  1.7847  1.5814  0.1042  0.1042  0.0355  0.0254  0.0042  0.0045  0.7663
  0.7663  1.2781  0.4229  0.7243  0.7243  1.1227  0.5632  0.9687  0.9687  0.9627
  0.8426  0.8426  0.7394  0.7394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13337760
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.50303753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12627520
  PAW double counting   =     10801.25376168   -10826.13003626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.32156161
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37681013 eV

  energy without entropy =     -237.37681012  energy(sigma->0) =     -237.37681012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time      2.0170: real time      2.0309
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.5103: real time     46.8951
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3814: real time      4.4122
    MIXING:  cpu time      0.2714: real time      0.2728
    --------------------------------------------
      LOOP:  cpu time     53.1867: real time     53.6177

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.8457549E-03  (-0.6324959E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5190664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392356      0.000000     -0.658863 electrons x Angstroem
 Tr[quadrupol]     -1372.561175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166987 eV
 added-field ion interaction         15.838873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41927E-01    rms(broyden)= 0.41927E-01
  rms(prec ) = 0.51500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7003
  5.6007  4.0293  4.0293  4.0449  4.0449  3.1156  3.1156  3.1406  3.1406  3.0980
  3.0575  2.4944  2.2468  2.2468  1.8770  1.8770  0.8489  0.8489  1.4984  1.4984
  1.3803  1.0250  1.0250  0.1820  0.1820  0.0244  0.0244  0.0156  0.0015  0.1853
  1.2163  0.6612  0.6612  0.5300  0.9505  0.9505  0.8073  0.8073  0.7072  0.8191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11641872
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.42113482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12609406
  PAW double counting   =     10801.28478308   -10826.16120439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.38702333
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37765588 eV

  energy without entropy =     -237.37765588  energy(sigma->0) =     -237.37765588


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time      2.0215: real time      2.0321
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.3424: real time     45.6804
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3555: real time      4.3941
    MIXING:  cpu time      0.2586: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time     51.9839: real time     52.3725

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2192827E-02  (-0.5483769E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5192720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396782      0.000000     -0.660958 electrons x Angstroem
 Tr[quadrupol]     -1371.974394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168050 eV
 added-field ion interaction         15.889224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42280E-01    rms(broyden)= 0.42280E-01
  rms(prec ) = 0.51959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7646
  5.7918  4.6000  4.6000  4.0387  4.0387  2.9955  2.9955  3.3050  3.3050  3.2637
  3.0629  2.8158  2.4893  2.3532  2.2569  0.9173  0.9173  1.7968  1.5344  1.5344
  1.4330  1.4330  0.1015  0.1615  0.1615  0.0052  0.0108  0.0009  0.8560  0.8560
  0.3719  1.1867  0.7564  0.7564  1.0201  1.0201  0.5617  0.6721  0.6721  0.9418
  0.7569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16570595
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.07809387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12509349
  PAW double counting   =     10801.38587146   -10826.26297544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.77986111
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37984871 eV

  energy without entropy =     -237.37984871  energy(sigma->0) =     -237.37984871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time      2.0184: real time      2.0292
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.5295: real time     46.8788
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3525: real time      4.3779
    MIXING:  cpu time      0.2675: real time      0.2715
    --------------------------------------------
      LOOP:  cpu time     53.1742: real time     53.5636

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5877687E-03  (-0.9276241E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5191998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396769      0.000000     -0.660952 electrons x Angstroem
 Tr[quadrupol]     -1372.066321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168047 eV
 added-field ion interaction         15.889080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42266E-01    rms(broyden)= 0.42266E-01
  rms(prec ) = 0.51926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7361
  5.8188  4.5916  4.5916  4.0558  4.0558  3.2985  3.2985  3.2908  3.0203  3.0203
  3.0584  2.8169  2.4401  2.2945  2.2945  0.8655  0.8655  1.8472  0.2461  0.2461
  1.4930  1.4930  1.5057  1.5057  0.8645  0.8645  0.0208  0.0020  0.0008  0.1322
  0.2130  1.0841  1.0841  1.0679  0.4132  0.7129  0.7129  0.9325  0.5610  0.7413
  0.7413  0.7533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16556574
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.13353860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12511819
  PAW double counting   =     10801.35627350   -10826.23325729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.72383328
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37926094 eV

  energy without entropy =     -237.37926094  energy(sigma->0) =     -237.37926094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time      2.0242: real time      2.0343
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     41.1616: real time     41.4805
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3690: real time      4.3962
    MIXING:  cpu time      0.2775: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time     47.8379: real time     48.1954

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7152960E-03  (-0.2455930E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5192432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394300      0.000000     -0.659783 electrons x Angstroem
 Tr[quadrupol]     -1372.018245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167454 eV
 added-field ion interaction         15.860986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42295E-01    rms(broyden)= 0.42295E-01
  rms(prec ) = 0.51956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7561
  6.0480  4.5296  4.5296  3.9933  3.9933  3.5627  3.5627  3.2889  3.1325  3.1325
  2.9487  2.4090  2.4090  2.4330  2.3519  1.8576  0.8321  0.8321  1.2687  1.2687
  1.5633  1.5633  1.4818  1.4818  0.1481  1.0784  1.0784  0.0251  0.0013  0.0032
  0.1716  0.2696  0.2696  0.7466  0.7466  0.5923  0.5923  0.5541  1.0831  1.0831
  1.0409  0.7776  0.7776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13806496
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.14892684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12552799
  PAW double counting   =     10801.52126444   -10826.39852061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.68179698
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37997624 eV

  energy without entropy =     -237.37997624  energy(sigma->0) =     -237.37997624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time      2.0225: real time      2.0326
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     47.3839: real time     47.7463
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3529: real time      4.3861
    MIXING:  cpu time      0.2893: real time      0.2911
    --------------------------------------------
      LOOP:  cpu time     54.0549: real time     54.4624

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5051194E-02  (-0.1028910E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.383795      0.000000     -0.654813 electrons x Angstroem
 Tr[quadrupol]     -1371.500582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164940 eV
 added-field ion interaction         15.741492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42683E-01    rms(broyden)= 0.42683E-01
  rms(prec ) = 0.52402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
  6.2826  4.5181  4.5181  3.9028  3.9028  3.8095  3.8095  3.3466  3.0941  3.0941
  2.9588  2.4284  2.4284  2.3265  2.3265  0.8512  0.8512  1.8815  1.8815  1.8367
  1.2809  1.2809  1.4650  1.4650  0.1220  1.0291  1.0291  0.0029  0.0015  0.0355
  0.0917  1.1898  1.1898  0.5820  0.5820  0.7189  0.7189  0.3782  0.5977  0.5977
  0.5510  0.9616  0.8373  0.8373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.02108457
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.90352276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12674221
  PAW double counting   =     10802.10161439   -10826.98006779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.81528884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38502743 eV

  energy without entropy =     -237.38502743  energy(sigma->0) =     -237.38502743


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time      2.0181: real time      2.0287
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     51.3416: real time     51.7033
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3231: real time      4.3622
    MIXING:  cpu time      0.2680: real time      0.2693
    --------------------------------------------
      LOOP:  cpu time     57.9569: real time     58.3697

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.6806344E-02  (-0.2092443E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5198609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371619      0.000000     -0.649051 electrons x Angstroem
 Tr[quadrupol]     -1370.953921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162050 eV
 added-field ion interaction         15.602985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43211E-01    rms(broyden)= 0.43211E-01
  rms(prec ) = 0.53041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6670
  5.3204  4.9220  4.1956  4.1956  3.5455  3.5455  3.2798  2.8042  2.8042  2.4727
  2.4727  0.9459  0.9459  1.7969  1.7969  1.9882  1.9466  1.9466  0.3074  1.7276
  1.0433  1.0433  0.7223  0.7223  0.0233  0.0034  0.0027  0.1401  0.2382  0.2382
  1.2973  1.2973  1.0874  1.0874  1.0278  0.7910  0.7910  0.8126  0.6764  0.6764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88546772
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.36852877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12647645
  PAW double counting   =     10802.37256436   -10827.25203196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.22019238
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39183377 eV

  energy without entropy =     -237.39183377  energy(sigma->0) =     -237.39183377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time      2.0181: real time      2.0286
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.4536: real time     50.8310
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3330: real time      4.3596
    MIXING:  cpu time      0.2586: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time     57.0694: real time     57.4852

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2268587E-02  (-0.1127342E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5197982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375478      0.000000     -0.650877 electrons x Angstroem
 Tr[quadrupol]     -1370.228039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162963 eV
 added-field ion interaction         15.646880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43691E-01    rms(broyden)= 0.43691E-01
  rms(prec ) = 0.53608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6986
  5.4010  5.4010  4.1683  4.1683  3.5939  3.5939  3.4782  3.1481  1.2107  1.2107
  2.6336  2.6336  2.3529  2.3529  1.9834  1.8649  1.8649  1.6850  1.6850  1.6512
  0.9957  0.9957  0.3752  0.3752  0.0892  0.0138  0.0138  0.0020  0.1320  0.2421
  1.3423  1.3423  1.1352  1.1352  1.1255  0.5153  0.7857  0.7857  0.7231  0.7231
  0.7138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92844898
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.94457596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12742493
  PAW double counting   =     10802.83725046   -10827.71767025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.68939133
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39410236 eV

  energy without entropy =     -237.39410236  energy(sigma->0) =     -237.39410236


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time      2.0215: real time      2.0335
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.5501: real time     46.9047
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3362: real time      4.3651
    MIXING:  cpu time      0.2671: real time      0.2684
    --------------------------------------------
      LOOP:  cpu time     53.1808: real time     53.5775

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1793752E-01  (-0.6777702E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5205996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309708      0.000000     -0.619754 electrons x Angstroem
 Tr[quadrupol]     -1370.212233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147751 eV
 added-field ion interaction         14.898703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43956E-01    rms(broyden)= 0.43956E-01
  rms(prec ) = 0.53889E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7363
  5.6488  5.6488  4.6233  4.0765  3.4324  3.4324  3.5114  2.9309  2.9309  1.3981
  1.3981  2.6028  2.6028  2.3948  2.3948  2.0367  2.0367  1.9467  1.7735  1.6444
  1.6444  1.0382  1.0382  0.1038  0.3756  0.3756  0.0028  0.0125  0.0112  0.0846
  0.9179  0.9179  1.1381  1.1381  1.1773  0.3014  0.8881  0.8881  0.5218  0.5218
  0.6219  0.7417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.19548468
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.19217834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12997053
  PAW double counting   =     10803.78188386   -10828.66504109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.72657033
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41203988 eV

  energy without entropy =     -237.41203988  energy(sigma->0) =     -237.41203988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time      2.0198: real time      2.0296
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     53.1134: real time     53.5250
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3403: real time      4.3686
    MIXING:  cpu time      0.2785: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     59.7586: real time     60.2097

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3300698E-02  (-0.2200587E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5206013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.297960      0.000000     -0.614196 electrons x Angstroem
 Tr[quadrupol]     -1370.308102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145113 eV
 added-field ion interaction         14.765070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44292E-01    rms(broyden)= 0.44292E-01
  rms(prec ) = 0.54217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7159
  5.7075  5.7075  4.6069  4.0970  3.6325  3.4150  3.4150  3.0747  3.0747  1.3433
  1.3433  2.3880  2.3880  2.3830  2.3830  2.1487  2.1487  1.9140  1.9140  1.7040
  1.7040  1.1353  1.1353  0.1177  0.0098  0.0098  0.0028  0.3483  0.3483  0.1739
  0.1739  1.0993  1.0993  1.1645  0.8920  0.8920  0.4992  0.4992  0.9745  0.7959
  0.7959  0.7481  0.3772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.06449035
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.19173571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13013596
  PAW double counting   =     10803.73794349   -10828.62127466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.59931081
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41534058 eV

  energy without entropy =     -237.41534058  energy(sigma->0) =     -237.41534058


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time      2.0200: real time      2.0319
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.4462: real time     48.8127
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3411: real time      4.3676
    MIXING:  cpu time      0.2855: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     55.0990: real time     55.5058

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4766290E-03  (-0.6442964E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5205946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.295778      0.000000     -0.613163 electrons x Angstroem
 Tr[quadrupol]     -1370.393135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144625 eV
 added-field ion interaction         14.740249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44295E-01    rms(broyden)= 0.44295E-01
  rms(prec ) = 0.54211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7243
  5.7271  5.7271  4.7532  4.1247  3.6282  3.3545  3.3545  3.0981  3.0981  1.4477
  1.4477  2.6240  2.6240  2.6379  2.3994  2.3994  2.0228  1.8653  1.8653  1.6839
  1.6839  1.0798  1.0798  0.1256  0.5207  0.5207  0.0020  0.0016  0.0442  0.0442
  0.2332  0.5040  0.5040  1.2986  1.1899  0.9016  0.9016  1.0382  1.0382  0.5130
  0.5130  0.7682  0.7682  0.7137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.04015658
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.23168690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13052105
  PAW double counting   =     10803.77922530   -10828.66260811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.53583592
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41581721 eV

  energy without entropy =     -237.41581721  energy(sigma->0) =     -237.41581721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time      2.0182: real time      2.0305
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     46.8059: real time     47.1801
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3228: real time      4.3535
    MIXING:  cpu time      0.2710: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     53.4242: real time     53.8436

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2649884E-02  (-0.1715070E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5206116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.288604      0.000000     -0.609768 electrons x Angstroem
 Tr[quadrupol]     -1370.342706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143028 eV
 added-field ion interaction         14.658640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44303E-01    rms(broyden)= 0.44303E-01
  rms(prec ) = 0.54247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6965
  5.9490  4.8551  4.8551  3.7891  3.4442  3.1453  3.1453  2.7780  2.7780  1.2277
  1.2277  2.3589  2.3589  2.2317  2.2317  2.1918  1.8855  1.8197  1.6374  1.6374
  0.7221  0.7221  0.1163  1.4672  0.0239  0.0085  0.0003  0.1294  0.3017  0.3017
  1.2633  0.9757  0.9757  0.7106  0.7106  0.5466  0.7350  0.8374  0.8374  0.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.96014495
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.09720125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13145754
  PAW double counting   =     10803.84671195   -10828.73042124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.59356985
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41846709 eV

  energy without entropy =     -237.41846709  energy(sigma->0) =     -237.41846709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time      2.0213: real time      2.0336
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.0068: real time     48.3850
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3562: real time      4.3822
    MIXING:  cpu time      0.2547: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time     54.6452: real time     55.0651

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2204546E-01  (-0.1202404E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5194884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.345783      0.000000     -0.636825 electrons x Angstroem
 Tr[quadrupol]     -1371.301021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156003 eV
 added-field ion interaction         15.309082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43268E-01    rms(broyden)= 0.43268E-01
  rms(prec ) = 0.53058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6888
  5.9507  4.9024  4.8496  3.8012  3.8012  3.2361  3.1356  2.6772  2.6772  1.1226
  1.1226  2.3980  2.3980  2.2536  2.2536  2.1910  1.8450  1.8450  1.6640  1.6640
  0.8792  0.8792  0.0486  0.0486  0.0813  0.0813  0.0034  0.0239  1.4287  1.1989
  1.1989  0.4149  0.7403  0.7403  0.5739  0.5739  0.9799  0.9799  0.9827  0.7960
  0.7960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.59761228
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.80465963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12946666
  PAW double counting   =     10802.43878920   -10827.31904213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.50299881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39642163 eV

  energy without entropy =     -237.39642163  energy(sigma->0) =     -237.39642163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time      2.0193: real time      2.0310
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.9365: real time     49.3038
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3307: real time      4.3567
    MIXING:  cpu time      0.2691: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time     55.5619: real time     55.9687

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1943042E-02  (-0.2994816E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.353916      0.000000     -0.640674 electrons x Angstroem
 Tr[quadrupol]     -1371.075944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157894 eV
 added-field ion interaction         15.401602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42885E-01    rms(broyden)= 0.42885E-01
  rms(prec ) = 0.52690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7381
  6.7908  5.4772  4.6583  3.8284  3.8284  3.1704  3.1704  2.8318  2.8318  1.4209
  1.4209  2.7642  2.2407  2.2407  2.2299  2.0889  2.0889  1.8414  1.7227  1.7227
  1.5037  1.3548  1.3548  0.1159  0.0098  0.0240  0.0027  0.1236  0.1236  0.8204
  0.8204  0.4517  0.4517  0.6676  0.6676  0.8012  0.8012  0.9808  0.9808  0.9897
  0.7924  0.7924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.68824065
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.82659624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12921784
  PAW double counting   =     10802.44871786   -10827.32872004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.56974947
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39447859 eV

  energy without entropy =     -237.39447859  energy(sigma->0) =     -237.39447859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time      2.0186: real time      2.0309
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.9607: real time     46.3035
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3316: real time      4.3579
    MIXING:  cpu time      0.2752: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time     52.5920: real time     52.9752

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.8345078E-02  (-0.2135433E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5198834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.339154      0.000000     -0.633688 electrons x Angstroem
 Tr[quadrupol]     -1370.234951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154470 eV
 added-field ion interaction         15.233672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43315E-01    rms(broyden)= 0.43315E-01
  rms(prec ) = 0.53252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7641
  7.6773  5.4885  4.7556  3.8723  3.8723  3.2851  2.7880  2.7880  2.8366  2.8366
  1.5784  1.5784  2.4336  2.4336  2.0613  2.0613  2.1495  2.1495  1.7829  1.6222
  1.6222  0.1566  0.8418  0.8418  1.2475  1.2475  0.0058  0.0241  0.0018  0.1462
  0.1462  0.9113  0.9113  0.3828  0.5787  0.5787  1.0305  1.0305  0.7396  0.7396
  0.9423  0.9423  0.7376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.52373540
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.28068123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12931575
  PAW double counting   =     10802.89728343   -10827.77848031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.95840752
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40282367 eV

  energy without entropy =     -237.40282367  energy(sigma->0) =     -237.40282367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time      2.0215: real time      2.0324
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     48.3316: real time     48.6970
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3244: real time      4.3555
    MIXING:  cpu time      0.2868: real time      0.2886
    --------------------------------------------
      LOOP:  cpu time     54.9707: real time     55.3799

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1074357E-01  (-0.4562242E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5203242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315921      0.000000     -0.622695 electrons x Angstroem
 Tr[quadrupol]     -1369.241269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149157 eV
 added-field ion interaction         14.969387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43957E-01    rms(broyden)= 0.43957E-01
  rms(prec ) = 0.54035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7222
  6.8816  5.2421  4.7473  3.8602  3.8602  3.1428  2.8901  2.8901  2.9596  2.7893
  1.0626  1.0626  2.5818  1.6241  1.6241  2.0223  2.0223  2.1586  2.1586  2.1369
  1.8111  1.5751  1.5751  0.1258  1.3441  1.3441  0.0073  0.0192  0.0050  0.1366
  0.1366  0.3669  0.6353  0.6353  0.8600  0.8600  0.5171  1.0195  1.0195  0.9200
  0.9200  0.7533  0.7533  0.7171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.26476307
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.56494836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12961740
  PAW double counting   =     10803.16780337   -10828.05015939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.42505414
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41356724 eV

  energy without entropy =     -237.41356724  energy(sigma->0) =     -237.41356724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time      2.0162: real time      2.0289
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     54.3288: real time     54.7708
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3421: real time      4.3718
    MIXING:  cpu time      0.2676: real time      0.2690
    --------------------------------------------
      LOOP:  cpu time     60.9611: real time     61.4468

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.4919221E-02  (-0.1765733E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5204389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305158      0.000000     -0.617601 electrons x Angstroem
 Tr[quadrupol]     -1368.869075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146727 eV
 added-field ion interaction         14.846947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44369E-01    rms(broyden)= 0.44369E-01
  rms(prec ) = 0.54501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6676
  6.6301  4.6764  4.6764  3.7715  3.7715  3.2711  2.9855  1.0278  1.0278  2.3171
  2.3171  2.2406  2.2406  2.3485  2.3485  2.2128  1.5998  1.5998  1.7801  1.7801
  0.1947  0.1947  1.0713  1.0713  1.1321  1.1321  0.8528  0.8528  0.9333  0.9333
  0.8299  0.8299  0.0906  0.0095  0.0004  0.0312  0.3823  0.3823  0.5185  0.6387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14475335
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.24903586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12957723
  PAW double counting   =     10803.25488766   -10828.13777835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.62530131
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41848646 eV

  energy without entropy =     -237.41848646  energy(sigma->0) =     -237.41848646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time      2.0205: real time      2.0316
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     44.7381: real time     45.0887
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3266: real time      4.3537
    MIXING:  cpu time      0.2594: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time     51.3514: real time     51.7417

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1227926E-02  (-0.2064622E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5203673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.308240      0.000000     -0.619060 electrons x Angstroem
 Tr[quadrupol]     -1369.029221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147420 eV
 added-field ion interaction         14.882003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44294E-01    rms(broyden)= 0.44294E-01
  rms(prec ) = 0.54417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6826
  6.5855  4.6857  4.6857  3.8232  3.8232  3.2783  3.0142  2.5787  2.5787  2.2751
  2.2751  2.2700  2.2700  0.9755  0.9755  2.2218  2.1847  1.6234  1.6234  1.7768
  1.7768  0.2420  0.2420  0.0351  0.0351  0.0078  0.0044  0.2069  0.8888  0.8888
  1.0558  1.0558  0.7188  0.7188  1.0490  1.0490  0.9527  0.9527  0.5875  0.5249
  0.4676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.17911538
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.30529773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12962315
  PAW double counting   =     10803.09811363   -10827.98057073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.60265304
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41725854 eV

  energy without entropy =     -237.41725854  energy(sigma->0) =     -237.41725854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time      2.0196: real time      2.0326
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     44.4319: real time     44.7700
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3270: real time      4.3600
    MIXING:  cpu time      0.2648: real time      0.2671
    --------------------------------------------
      LOOP:  cpu time     51.0497: real time     51.4362

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2561530E-02  (-0.1250719E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5204741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302358      0.000000     -0.616277 electrons x Angstroem
 Tr[quadrupol]     -1368.944074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146098 eV
 added-field ion interaction         14.815098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44411E-01    rms(broyden)= 0.44411E-01
  rms(prec ) = 0.54552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6848
  6.4528  4.6790  4.6790  3.7808  3.6581  3.6581  3.2517  3.0269  1.0391  1.0391
  2.2927  2.2927  2.4458  2.4458  2.3843  0.2797  2.1660  1.5808  1.5808  1.8999
  1.8038  1.8038  0.0870  0.0870  0.0059  0.0026  0.0241  0.2361  1.3108  1.0777
  1.0777  0.8326  0.8326  0.4904  0.6503  0.6503  0.7148  0.7148  0.9726  0.9726
  0.9406  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.11353321
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.15774740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12950099
  PAW double counting   =     10803.35179374   -10828.23485239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.68645902
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41982007 eV

  energy without entropy =     -237.41982007  energy(sigma->0) =     -237.41982007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 494)  ---------------------------------------


    POTLOK:  cpu time      2.0165: real time      2.0291
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.9716: real time     46.3189
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3276: real time      4.3636
    MIXING:  cpu time      0.2776: real time      0.2793
    --------------------------------------------
      LOOP:  cpu time     52.5995: real time     52.9972

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4198592E-02  (-0.8986160E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5207742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.297395      0.000000     -0.613928 electrons x Angstroem
 Tr[quadrupol]     -1368.753647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144986 eV
 added-field ion interaction         14.758640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44960E-01    rms(broyden)= 0.44960E-01
  rms(prec ) = 0.55154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7463
  7.2877  4.5906  4.5906  3.9399  3.9399  3.5855  3.5855  3.0682  1.3585  1.3585
  2.3323  2.3323  2.4950  2.4950  2.3794  1.9228  1.9228  2.0963  1.8934  1.8934
  1.8826  1.4982  0.1958  0.1106  0.1106  0.0095  0.0004  0.0353  1.0924  1.0924
  0.9433  0.9433  0.9854  0.9854  0.7864  0.7864  0.6714  0.6714  0.4128  0.4923
  0.7772  0.7772  0.7646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.05818603
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.73999684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12853111
  PAW double counting   =     10803.75704308   -10828.64111200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.05108085
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42401866 eV

  energy without entropy =     -237.42401866  energy(sigma->0) =     -237.42401866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 495)  ---------------------------------------


    POTLOK:  cpu time      2.0199: real time      2.0325
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     48.3758: real time     48.7183
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3556: real time      4.3831
    MIXING:  cpu time      0.2848: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     55.0430: real time     55.4270

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1381327E-02  (-0.2148543E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5207042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.293479      0.000000     -0.612075 electrons x Angstroem
 Tr[quadrupol]     -1368.458589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144112 eV
 added-field ion interaction         14.714095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44956E-01    rms(broyden)= 0.44956E-01
  rms(prec ) = 0.55172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7266
  7.1898  4.5172  4.5172  3.9894  3.9894  3.5978  3.5978  3.0866  1.3988  1.3988
  2.3713  2.3713  2.4390  2.4390  2.3649  2.0197  2.0197  2.1080  1.9869  1.9869
  1.8487  0.2055  0.9267  0.9267  1.2119  1.2119  1.3001  0.0615  0.0615  0.0043
  0.0043  0.0221  1.0268  1.0268  0.4354  0.4354  0.6584  0.6584  0.8396  0.8396
  0.5505  0.7593  0.7593  0.8039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.01451567
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.64188788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12890477
  PAW double counting   =     10803.63229147   -10828.51616952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.10746531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42539999 eV

  energy without entropy =     -237.42539999  energy(sigma->0) =     -237.42539999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 496)  ---------------------------------------


    POTLOK:  cpu time      2.0172: real time      2.0288
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     43.9010: real time     44.2350
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3233: real time      4.3515
    MIXING:  cpu time      0.2698: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     50.5179: real time     50.8932

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2353949E-02  (-0.1034260E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5207434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.287612      0.000000     -0.609299 electrons x Angstroem
 Tr[quadrupol]     -1367.931691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142808 eV
 added-field ion interaction         14.647348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44892E-01    rms(broyden)= 0.44892E-01
  rms(prec ) = 0.55145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6788
  6.7022  4.7771  3.9944  3.9944  3.2707  3.2707  2.9433  2.9433  1.3126  1.3126
  2.4038  2.4038  2.3385  2.3385  2.2972  2.2972  1.5361  1.5361  1.6516  1.0316
  1.0316  0.1216  0.1216  0.0089  0.0089  0.0119  1.3857  0.2251  1.1800  1.1800
  0.6453  0.6453  0.6215  0.6215  0.8475  0.8475  0.9207  0.9207  0.6259  0.8244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.94907236
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.39542263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12941044
  PAW double counting   =     10803.40656815   -10828.29005546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.29173759
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42775393 eV

  energy without entropy =     -237.42775393  energy(sigma->0) =     -237.42775393


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 497)  ---------------------------------------


    POTLOK:  cpu time      2.0217: real time      2.0324
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.2699: real time     46.6109
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3416: real time      4.3744
    MIXING:  cpu time      0.2644: real time      0.2661
    --------------------------------------------
      LOOP:  cpu time     52.9039: real time     53.2902

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2699840E-02  (-0.3988324E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5208153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.287382      0.000000     -0.609190 electrons x Angstroem
 Tr[quadrupol]     -1367.548220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142757 eV
 added-field ion interaction         14.644733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45024E-01    rms(broyden)= 0.45024E-01
  rms(prec ) = 0.55375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7277
  7.3787  5.0112  4.0348  3.6328  3.6328  2.7580  2.7580  3.2471  3.1078  3.1078
  1.2021  1.2021  2.5939  2.3834  2.3834  2.0056  2.0056  1.0605  1.0605  1.5505
  1.5505  0.1734  1.4277  1.4277  0.0427  0.0427  0.0069  0.0120  0.1792  1.1793
  1.1793  0.6332  0.6332  0.6771  0.6771  0.8811  0.8811  1.0110  0.5839  0.6955
  0.8245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.94650839
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81092.93866235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12892507
  PAW double counting   =     10803.59065265   -10828.47453298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.74775535
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43045377 eV

  energy without entropy =     -237.43045377  energy(sigma->0) =     -237.43045377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 498)  ---------------------------------------


    POTLOK:  cpu time      2.0165: real time      2.0301
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.5575: real time     46.9349
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3384: real time      4.3660
    MIXING:  cpu time      0.2682: real time      0.2706
    --------------------------------------------
      LOOP:  cpu time     53.1871: real time     53.6082

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6206020E-02  (-0.7756738E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5206285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.300952      0.000000     -0.615611 electrons x Angstroem
 Tr[quadrupol]     -1368.171083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145782 eV
 added-field ion interaction         14.799101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44985E-01    rms(broyden)= 0.44985E-01
  rms(prec ) = 0.55245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7345
  7.1742  5.0596  4.4879  4.0625  3.4090  3.4090  2.7554  2.7554  3.0344  2.8965
  2.8144  1.1859  1.1859  2.4075  2.4075  2.0523  2.0523  1.6994  1.6994  1.2522
  1.2522  0.1024  0.0495  0.0495  0.0055  0.0129  0.1754  1.3492  1.3492  0.6238
  0.6238  1.1485  1.1485  0.8124  0.8124  1.0973  0.8926  0.8926  0.5390  0.6042
  0.6854  0.8231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.09785167
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.42419041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12822377
  PAW double counting   =     10803.46533669   -10828.34882892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.40705136
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42424776 eV

  energy without entropy =     -237.42424776  energy(sigma->0) =     -237.42424776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 499)  ---------------------------------------


    POTLOK:  cpu time      2.0211: real time      2.0321
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.9541: real time     49.3195
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3397: real time      4.3674
    MIXING:  cpu time      0.2763: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     55.5973: real time     56.0030

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1906565E-02  (-0.3355509E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5206152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305279      0.000000     -0.617659 electrons x Angstroem
 Tr[quadrupol]     -1368.311997

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146754 eV
 added-field ion interaction         14.848325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44857E-01    rms(broyden)= 0.44857E-01
  rms(prec ) = 0.55088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7045
  7.0625  4.8216  4.5358  4.0734  3.4874  3.4874  3.0868  2.4702  2.4702  2.9115
  2.7916  1.4841  1.4841  2.4356  2.4356  2.0413  2.0413  1.8139  1.8139  1.2798
  1.2798  0.2256  1.2299  1.2299  1.2110  1.2110  0.1312  0.1312  0.0132  0.0109
  0.0109  0.8295  0.8295  0.2708  1.0803  0.6147  0.6147  0.6301  0.6301  0.8504
  0.8504  0.6800  0.7007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14610387
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.56666721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12828239
  PAW double counting   =     10803.44388707   -10828.32720910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.31114901
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42234119 eV

  energy without entropy =     -237.42234119  energy(sigma->0) =     -237.42234119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 500)  ---------------------------------------


    POTLOK:  cpu time      2.0222: real time      2.0330
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     43.8621: real time     44.1957
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3360: real time      4.3643
    MIXING:  cpu time      0.2889: real time      0.2909
    --------------------------------------------
      LOOP:  cpu time     50.5155: real time     50.8902

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1460562E-02  (-0.7515335E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5206699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301722      0.000000     -0.615976 electrons x Angstroem
 Tr[quadrupol]     -1368.222931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145955 eV
 added-field ion interaction         14.807862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44884E-01    rms(broyden)= 0.44884E-01
  rms(prec ) = 0.55132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7000
  7.0999  5.1575  4.4809  4.1302  3.4879  3.4879  1.7003  1.7003  3.0485  3.0485
  2.2586  2.2586  2.7120  2.4866  2.4866  1.9031  1.9031  2.0494  2.0494  1.4093
  1.4093  1.2639  1.2639  1.2283  1.2283  0.1634  0.2337  0.2337  0.0134  0.0029
  0.0109  0.1879  0.7452  0.7452  0.3445  0.6368  0.6368  1.0043  0.8566  0.8566
  0.7654  0.7654  0.6726  0.6726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.10643986
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81093.48241193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12829946
  PAW double counting   =     10803.48714109   -10828.37060034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1619.35708070
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42380175 eV

  energy without entropy =     -237.42380175  energy(sigma->0) =     -237.42380175


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 501)  ---------------------------------------


    POTLOK:  cpu time      2.0213: real time      2.0314
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     47.7483: real time     48.0918
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3439: real time      4.3733
    MIXING:  cpu time      0.2683: real time      0.2700
    --------------------------------------------
      LOOP:  cpu time     54.3881: real time     54.7730

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1028575E-01  (-0.2330382E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5201810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.323215      0.000000     -0.626146 electrons x Angstroem
 Tr[quadrupol]     -1368.953290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150815 eV
 added-field ion interaction         15.052356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44369E-01    rms(broyden)= 0.44369E-01
  rms(prec ) = 0.54508E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7353
  7.2046  4.7056  4.7056  4.1229  4.1229  1.8575  3.7837  3.2730  2.8931  2.8931
  2.3869  2.3869  1.6718  1.6718  1.9482  1.9482  1.8045  1.8045  1.4326  1.0663
  1.0663  0.4360  0.4360  0.0929  0.0489  0.0031  0.0367  1.2118  1.2118  0.3131
  0.3131  0.6487  0.6487  0.8776  0.8776  0.4688  0.6103  0.8806  0.7722  0.7722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.34607459
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.26547584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12932406
  PAW double counting   =     10803.07365454   -10827.95619215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.80531200
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41351600 eV

  energy without entropy =     -237.41351600  energy(sigma->0) =     -237.41351600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 502)  ---------------------------------------


    POTLOK:  cpu time      2.0204: real time      2.0370
    SETDIJ:  cpu time      0.0055: real time      0.0057
     EDDAV:  cpu time     48.5298: real time     48.9330
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3819: real time      4.4092
    MIXING:  cpu time      0.2602: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time     55.1981: real time     55.6466

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3649418E-01  (-0.4983346E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5171381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437278      0.000000     -0.680121 electrons x Angstroem
 Tr[quadrupol]     -1366.941809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177936 eV
 added-field ion interaction         16.349893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42477E-01    rms(broyden)= 0.42477E-01
  rms(prec ) = 0.52447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7948
  8.6181  4.8675  4.8675  4.6198  4.6198  3.8402  3.3112  2.8319  2.8319  2.3915
  2.3915  1.8114  1.8114  2.0366  2.0366  1.7663  1.7663  1.3551  1.3551  0.2758
  1.7030  0.6038  0.6038  1.1030  1.1030  0.0112  0.0003  0.0367  0.3018  0.3018
  0.1753  1.2664  1.2664  0.4225  0.7938  0.7938  0.7119  0.7119  0.7280  0.7280
  0.8139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61648909
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.64846654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14439855
  PAW double counting   =     10800.81885141   -10825.69452638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.67817875
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37702182 eV

  energy without entropy =     -237.37702182  energy(sigma->0) =     -237.37702182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 503)  ---------------------------------------


    POTLOK:  cpu time      2.0177: real time      2.0309
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     50.7412: real time     51.1051
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3865: real time      4.4131
    MIXING:  cpu time      0.2702: real time      0.2738
    --------------------------------------------
      LOOP:  cpu time     57.4221: real time     57.8294

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5241512E-02  (-0.9851877E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5174723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451334      0.000000     -0.686772 electrons x Angstroem
 Tr[quadrupol]     -1367.516373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181433 eV
 added-field ion interaction         16.509788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41918E-01    rms(broyden)= 0.41918E-01
  rms(prec ) = 0.51823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7599
  8.6249  4.9418  4.9418  4.6157  4.6157  3.8698  3.3007  2.8455  2.8455  2.4083
  2.4083  2.0434  2.0434  1.8183  1.8183  1.4642  1.4642  1.6028  1.6028  1.7447
  0.3186  1.1061  1.1061  1.2615  1.2615  0.5977  0.5977  0.0151  0.0034  0.0034
  0.0353  0.1994  0.3119  0.3119  0.3417  0.8708  0.8708  0.6404  0.6404  0.8518
  0.7754  0.7754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77288721
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.09949633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14446410
  PAW double counting   =     10800.73855949   -10825.61380719
  entropy T*S    EENTRO =        -0.00000523
  eigenvalues    EBANDS =     -1618.37879317
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37178031 eV

  energy without entropy =     -237.37177508  energy(sigma->0) =     -237.37177769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 504)  ---------------------------------------


    POTLOK:  cpu time      2.0192: real time      2.0294
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     53.3873: real time     53.7832
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3750: real time      4.4104
    MIXING:  cpu time      0.2793: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     60.0670: real time     60.5112

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.2012708E-03  (-0.5649196E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5173159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448964      0.000000     -0.685650 electrons x Angstroem
 Tr[quadrupol]     -1367.382634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180841 eV
 added-field ion interaction         16.482821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41858E-01    rms(broyden)= 0.41858E-01
  rms(prec ) = 0.51751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7398
  8.6399  4.9483  4.9483  4.7102  4.7102  3.8631  3.2701  2.8546  2.8546  2.3812
  2.3812  1.8944  1.8944  2.0751  2.0751  1.4022  1.4022  0.3383  1.7471  1.5387
  1.5387  1.1328  1.1328  1.2692  1.2692  0.6447  0.6447  0.5441  0.5441  0.0113
  0.0047  0.0454  0.0454  0.1463  0.3578  0.3578  0.7826  0.7826  0.9469  0.5790
  0.5790  0.7625  0.7625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74651278
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.06416460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14592045
  PAW double counting   =     10800.75974297   -10825.63499786
  entropy T*S    EENTRO =        -0.00000121
  eigenvalues    EBANDS =     -1618.38940491
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37198158 eV

  energy without entropy =     -237.37198037  energy(sigma->0) =     -237.37198097


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 505)  ---------------------------------------


    POTLOK:  cpu time      2.0175: real time      2.0330
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     46.5028: real time     46.9209
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3966: real time      4.4280
    MIXING:  cpu time      0.2858: real time      0.2872
    --------------------------------------------
      LOOP:  cpu time     53.2099: real time     53.6763

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2675937E-02  (-0.3956703E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5172522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453849      0.000000     -0.687962 electrons x Angstroem
 Tr[quadrupol]     -1367.588987

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182063 eV
 added-field ion interaction         16.538401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41420E-01    rms(broyden)= 0.41420E-01
  rms(prec ) = 0.51228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7615
  8.4810  4.9863  4.9863  4.7252  4.7252  3.8656  3.3965  2.9070  2.9070  2.4803
  2.4803  2.0658  2.0658  1.4424  1.4424  2.0662  1.9827  0.3657  1.7641  1.4763
  1.4763  1.4392  1.4392  1.0961  1.0961  1.2032  1.2032  0.5915  0.5915  0.0137
  0.0171  0.0171  0.0201  0.2162  0.3474  0.3474  1.0239  0.7166  0.7166  0.4327
  0.8511  0.7744  0.6313  0.6313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80087042
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81096.19183701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14581761
  PAW double counting   =     10800.75708243   -10825.63204159
  entropy T*S    EENTRO =        -0.00005673
  eigenvalues    EBANDS =     -1618.31355157
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36930564 eV

  energy without entropy =     -237.36924891  energy(sigma->0) =     -237.36927728


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 506)  ---------------------------------------


    POTLOK:  cpu time      2.0183: real time      2.0286
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     48.9124: real time     49.2915
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3817: real time      4.4095
    MIXING:  cpu time      0.2718: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     55.5905: real time     56.0093

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1334357E-02  (-0.1327849E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5174068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451088      0.000000     -0.686656 electrons x Angstroem
 Tr[quadrupol]     -1367.180098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181372 eV
 added-field ion interaction         16.506993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41559E-01    rms(broyden)= 0.41559E-01
  rms(prec ) = 0.51451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7174
  5.1602  5.1602  4.8278  4.1432  3.7240  3.0639  3.0639  3.0258  2.6584  2.6584
  2.6330  2.2627  2.2627  2.1792  1.4169  1.4169  1.6948  1.6948  1.7033  1.5143
  1.2584  1.2584  1.1052  1.1052  0.0119  0.0119  0.0317  0.1820  0.1820  0.1593
  0.6421  0.6421  0.9249  0.9249  0.6247  0.6247  0.8403  0.5684  0.6897  0.6429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77015411
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81095.84275689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14560184
  PAW double counting   =     10800.61365647   -10825.48836337
  entropy T*S    EENTRO =        -0.00000588
  eigenvalues    EBANDS =     -1618.63333707
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37064000 eV

  energy without entropy =     -237.37063412  energy(sigma->0) =     -237.37063706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 507)  ---------------------------------------


    POTLOK:  cpu time      2.0231: real time      2.0336
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.1332: real time     49.5608
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4218: real time      4.4483
    MIXING:  cpu time      0.2570: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time     55.8415: real time     56.3073

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1275632E+02  (-0.7502323E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7914630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.972176      0.000000     -0.933235 electrons x Angstroem
 Tr[quadrupol]     -1386.586381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.335023 eV
 added-field ion interaction         22.434677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32102E+01    rms(broyden)= 0.32102E+01
  rms(prec ) = 0.42027E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6766
  5.0935  5.0935  4.8297  4.1619  3.7201  3.1116  3.1116  3.0022  2.6307  2.6307
  2.6167  2.2993  2.2993  2.1707  1.4202  1.4202  1.7214  1.7214  1.6896  1.4993
  1.2839  1.2839  1.0904  1.0904  0.6620  0.6620  0.0000  0.0148  0.0148  0.0251
  0.1644  0.1644  0.2204  0.9148  0.9148  0.6301  0.6301  0.8428  0.5698  0.6888
  0.6305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.54418720
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.65603664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15198623
  PAW double counting   =     10795.87705239   -10820.73196553
  entropy T*S    EENTRO =        -0.00522039
  eigenvalues    EBANDS =     -1619.37137867
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.12696460 eV

  energy without entropy =     -250.12174422  energy(sigma->0) =     -250.12435441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 508)  ---------------------------------------


    POTLOK:  cpu time      2.0202: real time      2.0306
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.7108: real time     51.0876
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5116: real time      4.5423
    MIXING:  cpu time      0.2698: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time     57.5188: real time     57.9381

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3963711E+01  (-0.5122574E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9537314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.894990      0.000000     -0.896710 electrons x Angstroem
 Tr[quadrupol]     -1383.243440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309312 eV
 added-field ion interaction         21.556636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26297E+01    rms(broyden)= 0.26297E+01
  rms(prec ) = 0.33801E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6408
  5.1237  5.1237  4.8578  4.1704  3.7329  3.1514  3.1514  2.9787  2.6473  2.6473
  2.6668  2.2849  2.2849  2.1707  1.4126  1.4126  1.7224  1.7224  1.6735  1.4759
  1.2888  1.2888  1.0792  1.0792  0.6503  0.6503  0.0023  0.0000  0.0078  0.0298
  0.0521  0.1570  0.1570  0.2100  0.9181  0.9181  0.6502  0.6502  0.8402  0.5977
  0.5977  0.6757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.69185746
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.30734437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15225389
  PAW double counting   =     10796.65586342   -10821.51435285
  entropy T*S    EENTRO =        -0.01040755
  eigenvalues    EBANDS =     -1617.89553455
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -246.16325375 eV

  energy without entropy =     -246.15284620  energy(sigma->0) =     -246.15804997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 509)  ---------------------------------------


    POTLOK:  cpu time      2.0192: real time      2.0295
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     53.4053: real time     53.8111
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4474: real time      4.4809
    MIXING:  cpu time      0.2750: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     60.1532: real time     60.6048

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1372227E+01  (-0.4177123E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9138499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.915341      0.000000     -0.906340 electrons x Angstroem
 Tr[quadrupol]     -1384.968062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.315991 eV
 added-field ion interaction         21.788142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28330E+01    rms(broyden)= 0.28330E+01
  rms(prec ) = 0.36510E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6086
  5.2070  5.2070  4.8446  4.1765  3.7377  3.1077  3.1077  2.9792  2.6817  2.6411
  2.6411  2.3464  2.3464  2.1624  1.3792  1.3792  1.6847  1.6847  1.6858  1.4898
  1.2773  1.2773  1.1128  1.1128  0.6828  0.6828  0.8779  0.8779  0.7107  0.7107
  0.8172  0.6739  0.5791  0.5791  0.1887  0.1887  0.1429  0.1429  0.0221  0.0079
  0.0079  0.0042  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.91668383
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.17017139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15352852
  PAW double counting   =     10796.13393038   -10820.99028193
  entropy T*S    EENTRO =        -0.00933003
  eigenvalues    EBANDS =     -1617.63425076
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -247.53548059 eV

  energy without entropy =     -247.52615055  energy(sigma->0) =     -247.53081557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 510)  ---------------------------------------


    POTLOK:  cpu time      2.0151: real time      2.0277
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     58.4818: real time     58.9390
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4743: real time      4.5033
    MIXING:  cpu time      0.2870: real time      0.2895
    --------------------------------------------
      LOOP:  cpu time     65.2643: real time     65.7657

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2972025E+00  (-0.1145470E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9009122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.922132      0.000000     -0.909554 electrons x Angstroem
 Tr[quadrupol]     -1385.034035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318236 eV
 added-field ion interaction         21.865392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28901E+01    rms(broyden)= 0.28901E+01
  rms(prec ) = 0.37280E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  5.2450  5.2450  4.8704  4.2588  3.7750  3.2155  3.2155  2.9669  2.6247  2.6247
  2.6657  2.6657  2.2165  1.4420  1.4420  1.7673  1.7673  1.8572  1.6245  1.5044
  1.1303  1.1303  1.2249  1.2249  0.7184  0.7184  0.8864  0.8864  0.7307  0.7307
  0.8123  0.5599  0.5599  0.6664  0.2466  0.1838  0.1838  0.0503  0.0241  0.0241
  0.0080  0.0080  0.0019  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.99168900
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.44421407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15425635
  PAW double counting   =     10795.94578864   -10820.80175768
  entropy T*S    EENTRO =        -0.01022115
  eigenvalues    EBANDS =     -1617.73263498
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -247.83268309 eV

  energy without entropy =     -247.82246194  energy(sigma->0) =     -247.82757251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 511)  ---------------------------------------


    POTLOK:  cpu time      2.0153: real time      2.0288
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     49.2116: real time     49.6146
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4457: real time      4.4759
    MIXING:  cpu time      0.2686: real time      0.2700
    --------------------------------------------
      LOOP:  cpu time     55.9478: real time     56.3959

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9890971E+01  (-0.1062156E+01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.6904612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.099111      0.000000     -0.993300 electrons x Angstroem
 Tr[quadrupol]     -1389.852725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.379536 eV
 added-field ion interaction         23.878635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32049E+01    rms(broyden)= 0.32049E+01
  rms(prec ) = 0.43212E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5561
  4.4962  4.1764  4.1764  3.8567  3.8567  3.2292  2.8355  2.7253  2.7253  2.5715
  2.2850  2.0845  1.9024  1.9024  1.7805  1.7805  1.5646  1.5646  1.5143  1.0583
  1.0583  1.0690  1.0690  0.9887  0.9887  0.6185  0.6185  0.6440  0.6440  0.7301
  0.6255  0.5325  0.3039  0.1819  0.0653  0.0060  0.0060  0.0045  0.0026  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.94363131
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.26635516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15908315
  PAW double counting   =     10793.31432821   -10818.16134737
  entropy T*S    EENTRO =        -0.00320468
  eigenvalues    EBANDS =     -1624.77420060
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.72365434 eV

  energy without entropy =     -257.72044966  energy(sigma->0) =     -257.72205200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 512)  ---------------------------------------


    POTLOK:  cpu time      2.0000: real time      2.0106
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.5830: real time     46.0523
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3882: real time      4.4212
    MIXING:  cpu time      0.2586: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time     52.2358: real time     52.7500

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2459495E+01  (-0.4581567E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7732166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.032265      0.000000     -0.961669 electrons x Angstroem
 Tr[quadrupol]     -1385.370800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.355749 eV
 added-field ion interaction         23.118223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32308E+01    rms(broyden)= 0.32308E+01
  rms(prec ) = 0.42492E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5065
  4.6188  4.0197  4.0197  3.9280  3.7035  3.1767  2.8194  2.7149  2.7149  2.6860
  2.3258  2.0023  2.0023  1.8394  1.8394  1.5904  1.5904  1.4745  1.4745  1.0337
  1.0337  1.0858  1.0858  0.9817  0.9817  0.6216  0.6216  0.6426  0.6426  0.7085
  0.6619  0.5231  0.3250  0.1817  0.0429  0.0272  0.0122  0.0122  0.0008  0.0003
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.20700746
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81111.89713206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16760916
  PAW double counting   =     10791.20807859   -10816.04970225
  entropy T*S    EENTRO =        -0.00571611
  eigenvalues    EBANDS =     -1626.95871530
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.26415972 eV

  energy without entropy =     -255.25844360  energy(sigma->0) =     -255.26130166


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 513)  ---------------------------------------


    POTLOK:  cpu time      1.9885: real time      1.9986
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     50.6965: real time     51.1076
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4223: real time      4.4520
    MIXING:  cpu time      0.2636: real time      0.2660
    --------------------------------------------
      LOOP:  cpu time     57.3788: real time     57.8321

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1985349E+01  (-0.1102096E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8148810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.003145      0.000000     -0.947889 electrons x Angstroem
 Tr[quadrupol]     -1384.095762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.345627 eV
 added-field ion interaction         22.786969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32483E+01    rms(broyden)= 0.32483E+01
  rms(prec ) = 0.42250E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4725
  4.6681  3.9876  3.9876  3.9357  3.6547  3.1424  2.7328  2.7328  2.7655  2.7655
  2.2372  1.9829  1.9829  1.8227  1.8227  1.5839  1.5839  1.5506  1.5506  1.0397
  1.0397  1.0761  1.0761  1.0016  1.0016  0.6344  0.6344  0.6416  0.6416  0.7076
  0.6618  0.5252  0.3170  0.1819  0.0522  0.0522  0.0556  0.0045  0.0044  0.0044
  0.0025  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.88587499
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.47429669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16170523
  PAW double counting   =     10790.37037358   -10815.20956668
  entropy T*S    EENTRO =        -0.00185719
  eigenvalues    EBANDS =     -1629.07545508
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.27881104 eV

  energy without entropy =     -253.27695385  energy(sigma->0) =     -253.27788245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 514)  ---------------------------------------


    POTLOK:  cpu time      1.9897: real time      2.0036
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     50.0979: real time     50.4928
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4201: real time      4.4504
    MIXING:  cpu time      0.2781: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time     56.7917: real time     57.2322

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2216349E+01  (-0.3086838E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8410766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.969213      0.000000     -0.931833 electrons x Angstroem
 Tr[quadrupol]     -1385.273919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.334017 eV
 added-field ion interaction         22.400968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32601E+01    rms(broyden)= 0.32601E+01
  rms(prec ) = 0.42153E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4376
  4.6074  4.0612  4.0612  3.8495  3.6796  2.9695  2.9695  2.7225  2.7225  2.6797
  2.2404  1.9843  1.9843  1.8271  1.8271  1.5983  1.5983  1.4938  1.4938  1.0301
  1.0301  1.0938  1.0938  0.9986  0.9986  0.6353  0.6353  0.6393  0.6393  0.7017
  0.6804  0.5285  0.3221  0.1863  0.0636  0.0636  0.0508  0.0285  0.0147  0.0042
  0.0042  0.0023  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.51148465
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.67368906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15490342
  PAW double counting   =     10793.19478840   -10818.03962167
  entropy T*S    EENTRO =        -0.00783774
  eigenvalues    EBANDS =     -1627.26690129
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -251.06246249 eV

  energy without entropy =     -251.05462475  energy(sigma->0) =     -251.05854362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 515)  ---------------------------------------


    POTLOK:  cpu time      1.9915: real time      2.0026
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.6615: real time     51.1017
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4131: real time      4.4466
    MIXING:  cpu time      0.2855: real time      0.2878
    --------------------------------------------
      LOOP:  cpu time     57.3581: real time     57.8453

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.5148187E+00  (-0.3536898E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8266196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.982944      0.000000     -0.938330 electrons x Angstroem
 Tr[quadrupol]     -1384.812033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.338691 eV
 added-field ion interaction         22.557161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32515E+01    rms(broyden)= 0.32515E+01
  rms(prec ) = 0.42197E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  4.3587  4.0850  4.0850  3.7537  3.7537  2.9102  2.9102  2.7321  2.7321  2.6712
  2.2435  1.5286  1.5286  1.8941  1.8941  1.8418  1.7677  1.7677  1.4843  1.0167
  1.0167  1.0766  1.0766  1.0659  1.0659  0.6962  0.6962  0.6567  0.6567  0.6949
  0.6826  0.5321  0.3099  0.1728  0.0699  0.0699  0.0506  0.0457  0.0123  0.0123
  0.0152  0.0043  0.0005  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.66300291
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.38808962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15560856
  PAW double counting   =     10792.94065657   -10817.78467094
  entropy T*S    EENTRO =        -0.00518553
  eigenvalues    EBANDS =     -1628.22301398
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -251.57728122 eV

  energy without entropy =     -251.57209569  energy(sigma->0) =     -251.57468845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 516)  ---------------------------------------


    POTLOK:  cpu time      1.9821: real time      1.9943
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     44.9987: real time     45.3693
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4095: real time      4.4431
    MIXING:  cpu time      0.2693: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time     51.6667: real time     52.0848

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3933274E+01  (-0.6943420E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7986349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.038664      0.000000     -0.964697 electrons x Angstroem
 Tr[quadrupol]     -1383.843702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357992 eV
 added-field ion interaction         23.191015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32446E+01    rms(broyden)= 0.32446E+01
  rms(prec ) = 0.42375E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  5.1165  3.8100  3.2658  3.2658  3.2055  2.7892  2.7892  2.5022  2.5022  2.0960
  2.0960  1.6401  1.6401  1.8440  1.5760  1.5760  1.4428  1.0873  1.0873  0.9248
  0.9248  0.7628  0.7628  0.6877  0.6520  0.6520  0.3783  0.3783  0.1509  0.1509
  0.0938  0.0938  0.0474  0.0474  0.0490  0.0127  0.0032  0.0032  0.0020  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.27755560
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.31772425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16680291
  PAW double counting   =     10787.03562737   -10811.86748881
  entropy T*S    EENTRO =        -0.00483101
  eigenvalues    EBANDS =     -1630.86490806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.51055545 eV

  energy without entropy =     -255.50572444  energy(sigma->0) =     -255.50813995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 517)  ---------------------------------------


    POTLOK:  cpu time      1.9923: real time      2.0044
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     43.2659: real time     43.5884
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4021: real time      4.4305
    MIXING:  cpu time      0.2569: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time     49.9239: real time     50.2880

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2221517E+01  (-0.1005444E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7985461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.021229      0.000000     -0.956447 electrons x Angstroem
 Tr[quadrupol]     -1384.312306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.351896 eV
 added-field ion interaction         22.992685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32371E+01    rms(broyden)= 0.32371E+01
  rms(prec ) = 0.42316E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2670
  5.1047  3.7600  3.2647  3.2647  3.2304  2.8010  2.7601  2.5114  2.5114  2.0330
  2.0330  1.8824  1.6130  1.6130  1.5305  1.5305  1.4428  1.0805  1.0805  0.9646
  0.9646  0.7316  0.7316  0.6846  0.6449  0.6449  0.3790  0.3790  0.1776  0.1046
  0.1046  0.1134  0.1134  0.0543  0.0543  0.0220  0.0220  0.0052  0.0014  0.0014
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.08532226
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.49512920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15716788
  PAW double counting   =     10795.84876139   -10820.69612978
  entropy T*S    EENTRO =        -0.00253361
  eigenvalues    EBANDS =     -1628.25090824
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.28903850 eV

  energy without entropy =     -253.28650488  energy(sigma->0) =     -253.28777169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 518)  ---------------------------------------


    POTLOK:  cpu time      1.9933: real time      2.0033
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.3458: real time     51.7178
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3994: real time      4.4250
    MIXING:  cpu time      0.2688: real time      0.2706
    --------------------------------------------
      LOOP:  cpu time     58.0133: real time     58.4227

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8607884E+00  (-0.6229493E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7900122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.034556      0.000000     -0.962753 electrons x Angstroem
 Tr[quadrupol]     -1384.516450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.356551 eV
 added-field ion interaction         23.144278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32342E+01    rms(broyden)= 0.32342E+01
  rms(prec ) = 0.42368E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2389
  5.1277  3.2632  3.2632  3.4441  3.4441  2.8113  2.6468  2.5226  2.5226  2.0075
  2.0075  1.8958  1.5961  1.5961  1.5918  1.5918  1.4504  1.0780  1.0780  0.9610
  0.9610  0.7379  0.7379  0.6874  0.6501  0.6501  0.3717  0.3717  0.1807  0.1807
  0.1245  0.1245  0.0987  0.0987  0.0509  0.0509  0.0227  0.0227  0.0051  0.0015
  0.0015  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.23225935
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.24565965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15863566
  PAW double counting   =     10795.27739523   -10820.12392051
  entropy T*S    EENTRO =        -0.00363758
  eigenvalues    EBANDS =     -1628.50931017
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -254.14982687 eV

  energy without entropy =     -254.14618929  energy(sigma->0) =     -254.14800808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 519)  ---------------------------------------


    POTLOK:  cpu time      1.9961: real time      2.0078
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     46.5372: real time     46.8838
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3950: real time      4.4233
    MIXING:  cpu time      0.2765: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time     53.2107: real time     53.5989

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4456021E+00  (-0.1971398E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7793232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.049921      0.000000     -0.970024 electrons x Angstroem
 Tr[quadrupol]     -1384.817012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.361957 eV
 added-field ion interaction         23.319066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32295E+01    rms(broyden)= 0.32295E+01
  rms(prec ) = 0.42433E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2127
  5.1103  3.4231  3.4231  3.2563  3.2563  2.8199  2.7449  2.5480  2.5480  2.0021
  2.0021  1.8770  1.5319  1.5319  1.4940  1.4940  1.4337  1.0117  1.0117  1.0643
  1.0643  0.6988  0.6988  0.6530  0.6530  0.6638  0.3796  0.3796  0.3328  0.1877
  0.1877  0.1688  0.1110  0.1112  0.1112  0.0515  0.0515  0.0234  0.0234  0.0052
  0.0017  0.0017  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.40164212
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.99215686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15868326
  PAW double counting   =     10794.92845346   -10819.77523634
  entropy T*S    EENTRO =        -0.00400957
  eigenvalues    EBANDS =     -1629.37721587
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -254.59542900 eV

  energy without entropy =     -254.59141943  energy(sigma->0) =     -254.59342422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 520)  ---------------------------------------


    POTLOK:  cpu time      1.9950: real time      2.0057
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.1410: real time     50.5103
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3975: real time      4.4250
    MIXING:  cpu time      0.2870: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time     56.8268: real time     57.2360

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7698688E+00  (-0.5747112E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7938213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.037191      0.000000     -0.964000 electrons x Angstroem
 Tr[quadrupol]     -1384.602763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357475 eV
 added-field ion interaction         23.174262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32352E+01    rms(broyden)= 0.32352E+01
  rms(prec ) = 0.42329E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1833
  5.1109  3.4077  3.4077  3.2839  3.2839  2.7457  2.7457  2.5337  2.5337  1.9675
  1.9675  1.8874  1.5353  1.5353  1.5587  1.5587  1.3908  1.0792  1.0792  0.9558
  0.9558  0.6956  0.6956  0.6549  0.6549  0.6660  0.3749  0.3749  0.3164  0.1846
  0.1846  0.1899  0.1251  0.1251  0.1056  0.0582  0.0447  0.0447  0.0171  0.0171
  0.0052  0.0019  0.0019  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.26131882
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.39532374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15839064
  PAW double counting   =     10794.81792984   -10819.66422312
  entropy T*S    EENTRO =        -0.00292263
  eigenvalues    EBANDS =     -1629.06514086
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.82556025 eV

  energy without entropy =     -253.82263762  energy(sigma->0) =     -253.82409893


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 521)  ---------------------------------------


    POTLOK:  cpu time      1.9940: real time      2.0047
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.3595: real time     45.6970
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3889: real time      4.4195
    MIXING:  cpu time      0.2656: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time     52.0150: real time     52.3955

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1521269E+01  (-0.1931343E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8072691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.012070      0.000000     -0.952113 electrons x Angstroem
 Tr[quadrupol]     -1385.857146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.348714 eV
 added-field ion interaction         22.888495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32398E+01    rms(broyden)= 0.32398E+01
  rms(prec ) = 0.42233E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0919
  4.6833  3.4653  3.4653  2.9265  2.7263  2.7263  2.4694  2.1425  2.0025  2.0025
  1.6602  1.5277  1.5277  1.2775  1.2775  1.0870  1.0870  0.8145  0.8145  0.6965
  0.6965  0.5037  0.5037  0.3118  0.2020  0.1994  0.1994  0.1420  0.1420  0.0641
  0.0641  0.0628  0.0628  0.0821  0.0282  0.0190  0.0041  0.0036  0.0036  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.98431427
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.66968680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15552122
  PAW double counting   =     10795.46329254   -10820.31139691
  entropy T*S    EENTRO =        -0.00289630
  eigenvalues    EBANDS =     -1627.98785030
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.30429147 eV

  energy without entropy =     -252.30139518  energy(sigma->0) =     -252.30284333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 522)  ---------------------------------------


    POTLOK:  cpu time      1.9835: real time      1.9943
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     43.8397: real time     44.1681
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4007: real time      4.4260
    MIXING:  cpu time      0.2577: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time     50.4879: real time     50.8540

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3293452E+01  (-0.7026869E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7811221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.051747      0.000000     -0.970888 electrons x Angstroem
 Tr[quadrupol]     -1386.482242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.362602 eV
 added-field ion interaction         23.339841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32341E+01    rms(broyden)= 0.32341E+01
  rms(prec ) = 0.42401E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0690
  4.7938  3.4622  3.4622  2.8978  2.7409  2.7409  2.4722  2.1499  1.9904  1.9904
  1.6665  1.5191  1.5191  1.2760  1.2760  1.0448  1.0448  0.8260  0.8260  0.6807
  0.6807  0.5150  0.5150  0.2974  0.2078  0.1906  0.1906  0.1027  0.1027  0.0904
  0.0904  0.0978  0.0978  0.0869  0.0869  0.0771  0.0099  0.0037  0.0037  0.0005
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.42177150
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.35023639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17017225
  PAW double counting   =     10790.63636531   -10815.47716121
  entropy T*S    EENTRO =        -0.00477688
  eigenvalues    EBANDS =     -1627.05828904
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.59774366 eV

  energy without entropy =     -255.59296678  energy(sigma->0) =     -255.59535522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 523)  ---------------------------------------


    POTLOK:  cpu time      1.9797: real time      1.9897
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     50.5636: real time     50.9841
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4134: real time      4.4422
    MIXING:  cpu time      0.2658: real time      0.2672
    --------------------------------------------
      LOOP:  cpu time     57.2287: real time     57.6896

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1572344E+01  (-0.2329479E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8059783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.018531      0.000000     -0.955170 electrons x Angstroem
 Tr[quadrupol]     -1387.121562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.350957 eV
 added-field ion interaction         22.961990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32441E+01    rms(broyden)= 0.32441E+01
  rms(prec ) = 0.42233E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0459
  4.7946  3.4820  3.4820  2.9030  2.7116  2.7116  2.4803  2.1346  1.9881  1.9881
  1.5483  1.5284  1.5284  1.2804  1.2804  1.0654  1.0654  0.8172  0.8172  0.6825
  0.6825  0.5168  0.5168  0.2993  0.1992  0.1992  0.1936  0.1495  0.1495  0.1173
  0.1104  0.1104  0.1009  0.1009  0.0800  0.0394  0.0394  0.0236  0.0047  0.0031
  0.0031  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.05556591
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.03482913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16956557
  PAW double counting   =     10791.21220543   -10816.05463681
  entropy T*S    EENTRO =        -0.00118915
  eigenvalues    EBANDS =     -1625.43649247
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -254.02539985 eV

  energy without entropy =     -254.02421070  energy(sigma->0) =     -254.02480527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 524)  ---------------------------------------


    POTLOK:  cpu time      1.9750: real time      1.9896
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.1391: real time     44.5198
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4275: real time      4.4569
    MIXING:  cpu time      0.2772: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time     50.8250: real time     51.2515

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.8077510E+00  (-0.3551417E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8160273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.994795      0.000000     -0.943938 electrons x Angstroem
 Tr[quadrupol]     -1388.706948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.342751 eV
 added-field ion interaction         22.691973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32477E+01    rms(broyden)= 0.32477E+01
  rms(prec ) = 0.42151E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0249
  4.9510  3.4925  3.4925  2.8475  2.6486  2.6486  2.5005  2.1318  1.9818  1.9818
  1.5859  1.5859  1.2543  1.2543  1.4126  1.0522  1.0522  0.8285  0.8285  0.6869
  0.6869  0.5169  0.5169  0.3175  0.1836  0.1836  0.1639  0.1639  0.1788  0.1303
  0.1303  0.1081  0.1081  0.1035  0.1035  0.0863  0.0863  0.0646  0.0071  0.0056
  0.0056  0.0003  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.79375462
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.54837730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17063322
  PAW double counting   =     10791.70526558   -10816.54929955
  entropy T*S    EENTRO =        -0.00501430
  eigenvalues    EBANDS =     -1622.84902189
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.21764883 eV

  energy without entropy =     -253.21263452  energy(sigma->0) =     -253.21514167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 525)  ---------------------------------------


    POTLOK:  cpu time      1.9798: real time      1.9917
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     53.4230: real time     53.8246
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4216: real time      4.4494
    MIXING:  cpu time      0.2861: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     60.1163: real time     60.5596

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.8022084E+00  (-0.7628947E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8309042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.973804      0.000000     -0.934005 electrons x Angstroem
 Tr[quadrupol]     -1389.390295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.335576 eV
 added-field ion interaction         22.453195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32563E+01    rms(broyden)= 0.32563E+01
  rms(prec ) = 0.42105E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9961
  4.9411  3.4756  3.4756  2.8433  2.5649  2.5187  2.5187  2.1190  1.9713  1.9713
  1.6106  1.6106  1.2736  1.2736  1.2863  1.0443  1.0443  0.8321  0.8321  0.6859
  0.6859  0.5203  0.5203  0.3036  0.1901  0.1901  0.1848  0.1585  0.1585  0.1425
  0.1425  0.1272  0.1272  0.1082  0.1082  0.0791  0.0690  0.0470  0.0470  0.0113
  0.0047  0.0047  0.0052  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.56215210
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.32946746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17316098
  PAW double counting   =     10791.96588184   -10816.81109412
  entropy T*S    EENTRO =        -0.00467400
  eigenvalues    EBANDS =     -1621.03581054
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.41544041 eV

  energy without entropy =     -252.41076641  energy(sigma->0) =     -252.41310341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 526)  ---------------------------------------


    POTLOK:  cpu time      1.9761: real time      1.9905
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.1920: real time     44.5124
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4242: real time      4.4582
    MIXING:  cpu time      0.2705: real time      0.2718
    --------------------------------------------
      LOOP:  cpu time     50.8691: real time     51.2394

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1610237E+00  (-0.7337016E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8294824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.977168      0.000000     -0.935597 electrons x Angstroem
 Tr[quadrupol]     -1388.795477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.336721 eV
 added-field ion interaction         22.491461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32541E+01    rms(broyden)= 0.32541E+01
  rms(prec ) = 0.42095E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8769
  4.1764  2.9667  2.9667  2.6648  2.4235  2.1938  2.0544  1.8964  1.8964  1.5933
  1.5933  1.1349  1.1349  0.9104  0.9104  0.7234  0.7234  0.4212  0.4212  0.2411
  0.2411  0.2011  0.2011  0.1389  0.1389  0.0900  0.1651  0.1651  0.1252  0.1252
  0.0820  0.0820  0.0991  0.1050  0.0497  0.0078  0.0048  0.0048  0.0004  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.59927318
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.11184417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16789587
  PAW double counting   =     10792.43265678   -10817.27825337
  entropy T*S    EENTRO =        -0.00450948
  eigenvalues    EBANDS =     -1622.12404628
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.25441667 eV

  energy without entropy =     -252.24990719  energy(sigma->0) =     -252.25216193


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 527)  ---------------------------------------


    POTLOK:  cpu time      1.9791: real time      1.9911
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     45.3735: real time     45.7010
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4741: real time      4.5039
    MIXING:  cpu time      0.2570: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time     52.0905: real time     52.4613

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2868666E+01  (-0.5473968E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8652612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.918993      0.000000     -0.908069 electrons x Angstroem
 Tr[quadrupol]     -1387.795224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.317197 eV
 added-field ion interaction         21.829688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32737E+01    rms(broyden)= 0.32737E+01
  rms(prec ) = 0.41983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8578
  4.0889  2.9595  2.9595  2.7948  2.4166  2.1885  1.8934  1.8934  1.8935  1.6152
  1.6152  1.0704  1.0704  0.9111  0.9111  0.7392  0.7392  0.4234  0.4234  0.2752
  0.2752  0.1918  0.1918  0.2072  0.1916  0.1711  0.1711  0.1646  0.1646  0.1085
  0.1085  0.1049  0.0620  0.0620  0.0523  0.0210  0.0271  0.0048  0.0038  0.0038
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.95702315
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.47368917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17024264
  PAW double counting   =     10793.69978942   -10818.55071794
  entropy T*S    EENTRO =        -0.00470286
  eigenvalues    EBANDS =     -1619.24810666
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -249.38575061 eV

  energy without entropy =     -249.38104775  energy(sigma->0) =     -249.38339918


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 528)  ---------------------------------------


    POTLOK:  cpu time      1.9810: real time      1.9950
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.4692: real time     44.8007
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4378: real time      4.4648
    MIXING:  cpu time      0.2681: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time     51.1624: real time     51.5381

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.8043507E+00  (-0.1832735E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8584401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.937146      0.000000     -0.916658 electrons x Angstroem
 Tr[quadrupol]     -1386.991292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323227 eV
 added-field ion interaction         22.036184 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32707E+01    rms(broyden)= 0.32707E+01
  rms(prec ) = 0.42006E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8464
  4.0871  2.9328  2.9328  2.8371  2.3286  2.2244  1.9016  1.9016  1.8950  1.6091
  1.6091  1.1717  1.1717  0.8099  0.8099  0.7982  0.7982  0.4305  0.4305  0.2889
  0.2889  0.2324  0.2324  0.1615  0.1615  0.1691  0.1691  0.1831  0.1831  0.0705
  0.1333  0.1333  0.1173  0.1173  0.1023  0.0659  0.0383  0.0073  0.0055  0.0055
  0.0010  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.15748962
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.54373056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17179956
  PAW double counting   =     10792.86120163   -10817.71035211
  entropy T*S    EENTRO =        -0.00432605
  eigenvalues    EBANDS =     -1620.18659416
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.19010126 eV

  energy without entropy =     -250.18577521  energy(sigma->0) =     -250.18793824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 529)  ---------------------------------------


    POTLOK:  cpu time      1.9800: real time      1.9904
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     49.6619: real time     50.0378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4428: real time      4.4753
    MIXING:  cpu time      0.2750: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     56.3671: real time     56.7880

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2148615E+00  (-0.4894993E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8558056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.943160      0.000000     -0.919504 electrons x Angstroem
 Tr[quadrupol]     -1385.901274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.325237 eV
 added-field ion interaction         22.104602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32696E+01    rms(broyden)= 0.32696E+01
  rms(prec ) = 0.42013E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8286
  3.8956  3.0503  3.0503  2.8055  2.3335  2.2248  1.9235  1.9235  1.8326  1.6307
  1.6307  1.1442  1.1442  0.8046  0.8046  0.7868  0.7868  0.4219  0.4219  0.2901
  0.2901  0.2356  0.2356  0.1826  0.1826  0.1733  0.1733  0.1770  0.1770  0.1302
  0.1302  0.1271  0.1271  0.1056  0.0771  0.0647  0.0647  0.0527  0.0067  0.0046
  0.0046  0.0011  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.22389749
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.59971707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17505771
  PAW double counting   =     10792.11785540   -10816.96566462
  entropy T*S    EENTRO =        -0.00456664
  eigenvalues    EBANDS =     -1620.41623579
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.40496272 eV

  energy without entropy =     -250.40039608  energy(sigma->0) =     -250.40267940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 530)  ---------------------------------------


    POTLOK:  cpu time      1.9777: real time      1.9882
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     52.2050: real time     52.5935
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4340: real time      4.4635
    MIXING:  cpu time      0.2910: real time      0.2930
    --------------------------------------------
      LOOP:  cpu time     58.9139: real time     59.3446

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.3036093E+00  (-0.5991896E-03)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8579993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.936775      0.000000     -0.916483 electrons x Angstroem
 Tr[quadrupol]     -1386.046002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323103 eV
 added-field ion interaction         22.031964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32707E+01    rms(broyden)= 0.32707E+01
  rms(prec ) = 0.42005E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  3.5888  3.1316  3.1316  2.8216  2.3254  2.2613  1.9352  1.9352  1.8076  1.6300
  1.6300  1.1475  1.1475  0.8223  0.8223  0.7704  0.7704  0.4272  0.4272  0.2840
  0.2840  0.2466  0.2466  0.2126  0.2126  0.1729  0.1729  0.1764  0.1764  0.1004
  0.1234  0.1234  0.1229  0.1229  0.1055  0.0800  0.0591  0.0361  0.0303  0.0303
  0.0060  0.0034  0.0034  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.15339411
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.59301675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17464455
  PAW double counting   =     10792.27772667   -10817.12586888
  entropy T*S    EENTRO =        -0.00438051
  eigenvalues    EBANDS =     -1620.04826345
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.10135347 eV

  energy without entropy =     -250.09697296  energy(sigma->0) =     -250.09916321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 531)  ---------------------------------------


    POTLOK:  cpu time      1.9793: real time      1.9917
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.0320: real time     45.3728
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4158: real time      4.4444
    MIXING:  cpu time      0.2661: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time     51.6994: real time     52.0831

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.9918469E+00  (-0.5200079E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.8362945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.958002      0.000000     -0.926528 electrons x Angstroem
 Tr[quadrupol]     -1386.022475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.330224 eV
 added-field ion interaction         22.273434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32567E+01    rms(broyden)= 0.32567E+01
  rms(prec ) = 0.42047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  3.6054  3.3559  2.4017  2.4017  2.2026  1.8095  1.8095  1.7060  1.2978  1.1612
  0.7973  0.7973  0.8278  0.3482  0.3482  0.3126  0.2251  0.2289  0.2289  0.2234
  0.2234  0.2236  0.2236  0.0784  0.1893  0.1893  0.1852  0.1852  0.1548  0.1158
  0.1158  0.1004  0.1004  0.0806  0.0253  0.0083  0.0083  0.0038  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.38774307
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.77069713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17515677
  PAW double counting   =     10791.64350482   -10816.49067019
  entropy T*S    EENTRO =        -0.00564501
  eigenvalues    EBANDS =     -1621.09700346
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -251.09320034 eV

  energy without entropy =     -251.08755533  energy(sigma->0) =     -251.09037783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 532)  ---------------------------------------


    POTLOK:  cpu time      1.9964: real time      2.0092
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1440: real time     47.4947
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4455: real time      4.4802
    MIXING:  cpu time      0.2605: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time     53.8526: real time     54.2520

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3736240E+01  (-0.2349014E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7473391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.054306      0.000000     -0.972099 electrons x Angstroem
 Tr[quadrupol]     -1393.876643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.363507 eV
 added-field ion interaction         23.368956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32146E+01    rms(broyden)= 0.32146E+01
  rms(prec ) = 0.42549E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  3.8571  3.1595  2.3908  2.3908  2.1945  1.7877  1.7877  1.7012  1.2775  1.1816
  0.8065  0.8065  0.8352  0.3314  0.3314  0.3126  0.2328  0.2328  0.2211  0.2211
  0.2299  0.2299  0.1989  0.1841  0.1841  0.1853  0.1853  0.0747  0.1663  0.1087
  0.1087  0.1079  0.0885  0.0885  0.0241  0.0237  0.0091  0.0091  0.0045  0.0007
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.44998130
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.98252600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16872725
  PAW double counting   =     10796.14246120   -10820.99988579
  entropy T*S    EENTRO =        -0.00458915
  eigenvalues    EBANDS =     -1619.66801983
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -254.82944022 eV

  energy without entropy =     -254.82485107  energy(sigma->0) =     -254.82714565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 533)  ---------------------------------------


    POTLOK:  cpu time      1.9952: real time      2.0062
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     50.0693: real time     50.4826
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4067: real time      4.4427
    MIXING:  cpu time      0.2690: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time     56.7462: real time     57.2081

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1969568E+01  (-0.2674243E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7758204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.014018      0.000000     -0.953034 electrons x Angstroem
 Tr[quadrupol]     -1394.037493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.349389 eV
 added-field ion interaction         22.910646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32219E+01    rms(broyden)= 0.32219E+01
  rms(prec ) = 0.42293E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  3.8664  3.1628  2.4188  2.2488  2.2488  1.7641  1.7641  1.7120  1.2490  1.2085
  0.8091  0.8091  0.8334  0.3342  0.3342  0.3077  0.2687  0.2687  0.2170  0.2170
  0.2151  0.2151  0.1217  0.0836  0.0836  0.1687  0.1687  0.1883  0.1809  0.1595
  0.1047  0.1047  0.1141  0.0965  0.0965  0.0410  0.0323  0.0090  0.0090  0.0009
  0.0011  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.00578998
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.89522558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16565935
  PAW double counting   =     10796.57552968   -10821.43397470
  entropy T*S    EENTRO =        -0.00574187
  eigenvalues    EBANDS =     -1617.33632000
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.85987233 eV

  energy without entropy =     -252.85413046  energy(sigma->0) =     -252.85700140


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 534)  ---------------------------------------


    POTLOK:  cpu time      1.9938: real time      2.0081
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     51.6229: real time     52.0120
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4140: real time      4.4400
    MIXING:  cpu time      0.2794: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     58.3162: real time     58.7475

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2142222E+00  (-0.1626233E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7692000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.020116      0.000000     -0.955920 electrons x Angstroem
 Tr[quadrupol]     -1393.748575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.351508 eV
 added-field ion interaction         22.980015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32197E+01    rms(broyden)= 0.32197E+01
  rms(prec ) = 0.42347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  3.7542  3.2103  2.4291  2.2620  2.1630  1.7622  1.7622  1.7102  1.2525  1.1998
  0.8101  0.8101  0.8354  0.3189  0.3189  0.3059  0.2645  0.2645  0.2349  0.2349
  0.2153  0.2153  0.1366  0.0833  0.0833  0.0643  0.1899  0.1899  0.1584  0.1584
  0.1398  0.1398  0.1051  0.1051  0.1063  0.1063  0.0281  0.0235  0.0086  0.0086
  0.0043  0.0005  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.07304026
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.71417972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16559305
  PAW double counting   =     10796.34271505   -10821.20065242
  entropy T*S    EENTRO =        -0.00709993
  eigenvalues    EBANDS =     -1617.79792158
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.07409451 eV

  energy without entropy =     -253.06699457  energy(sigma->0) =     -253.07054454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 535)  ---------------------------------------


    POTLOK:  cpu time      1.9954: real time      2.0056
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     45.9144: real time     46.2563
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4582: real time      4.4851
    MIXING:  cpu time      0.2844: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     52.6591: real time     53.0400

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1976520E+01  (-0.6876801E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7385217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.055937      0.000000     -0.972871 electrons x Angstroem
 Tr[quadrupol]     -1394.481420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.364085 eV
 added-field ion interaction         23.387508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32123E+01    rms(broyden)= 0.32123E+01
  rms(prec ) = 0.42644E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  3.7584  3.1991  2.4270  2.2546  2.1744  1.7545  1.7545  1.7142  1.2680  1.1813
  0.8097  0.8097  0.8272  0.3172  0.2937  0.2937  0.2733  0.2733  0.2622  0.2622
  0.2218  0.2218  0.1140  0.1140  0.0906  0.0906  0.1897  0.1897  0.1605  0.1605
  0.1178  0.1178  0.0863  0.0863  0.1369  0.1369  0.1286  0.1012  0.0310  0.0077
  0.0077  0.0022  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.46795649
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.65389627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16366358
  PAW double counting   =     10796.42706156   -10821.28518293
  entropy T*S    EENTRO =        -0.00466256
  eigenvalues    EBANDS =     -1619.22996561
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.05061494 eV

  energy without entropy =     -255.04595238  energy(sigma->0) =     -255.04828366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 536)  ---------------------------------------


    POTLOK:  cpu time      1.9936: real time      2.0037
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     45.6565: real time     45.9837
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4416: real time      4.4687
    MIXING:  cpu time      0.2707: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time     52.3691: real time     52.7349

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2586454E+00  (-0.2821763E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.7259367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.062200      0.000000     -0.975834 electrons x Angstroem
 Tr[quadrupol]     -1395.264086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.366306 eV
 added-field ion interaction         23.458750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32088E+01    rms(broyden)= 0.32088E+01
  rms(prec ) = 0.42776E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4973
  2.5452  2.4059  2.2443  2.2443  1.9906  1.4191  0.9157  0.7189  0.4650  0.3960
  0.3960  0.2800  0.2800  0.2632  0.2632  0.2316  0.2316  0.1822  0.1691  0.1691
  0.1346  0.1031  0.2206  0.1835  0.1835  0.1910  0.1910  0.1550  0.1550  0.1433
  0.1012  0.1012  0.0867  0.0867  0.0263  0.0077  0.0077  0.0027  0.0008  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53697703
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.57252469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15883439
  PAW double counting   =     10796.84736652   -10821.70557800
  entropy T*S    EENTRO =        -0.00491957
  eigenvalues    EBANDS =     -1619.63382679
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.30926031 eV

  energy without entropy =     -255.30434074  energy(sigma->0) =     -255.30680052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 537)  ---------------------------------------


    POTLOK:  cpu time      1.9980: real time      2.0103
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     47.1300: real time     47.4780
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4844: real time      4.5148
    MIXING:  cpu time      0.2553: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time     53.8749: real time     54.2670

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7071630E+01  (-0.5851462E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9021015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.918374      0.000000     -0.907776 electrons x Angstroem
 Tr[quadrupol]     -1395.272075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.316993 eV
 added-field ion interaction         21.822646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29247E+01    rms(broyden)= 0.29247E+01
  rms(prec ) = 0.37633E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4841
  2.4141  2.3198  2.1599  2.1599  2.0067  1.3416  0.9017  0.6130  0.6130  0.3933
  0.3933  0.3216  0.2886  0.2886  0.2481  0.2481  0.2345  0.2345  0.1957  0.1957
  0.1781  0.2505  0.1031  0.2009  0.2009  0.1910  0.1910  0.1575  0.1575  0.1432
  0.1096  0.1096  0.0782  0.0782  0.0790  0.0255  0.0090  0.0090  0.0023  0.0008
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.95018635
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.53183228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15232321
  PAW double counting   =     10798.54734566   -10823.40958614
  entropy T*S    EENTRO =        -0.00682028
  eigenvalues    EBANDS =     -1613.00365750
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -248.23763017 eV

  energy without entropy =     -248.23080989  energy(sigma->0) =     -248.23422003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 538)  ---------------------------------------


    POTLOK:  cpu time      1.9954: real time      2.0058
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     51.6714: real time     52.0539
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4835: real time      4.5134
    MIXING:  cpu time      0.2698: real time      0.2716
    --------------------------------------------
      LOOP:  cpu time     58.4265: real time     58.8511

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1092019E+01  (-0.2088210E-01)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9288147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.892501      0.000000     -0.895533 electrons x Angstroem
 Tr[quadrupol]     -1393.737299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308500 eV
 added-field ion interaction         21.528325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28169E+01    rms(broyden)= 0.28169E+01
  rms(prec ) = 0.36148E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4769
  2.3898  2.3898  2.1570  2.1570  2.0140  1.3420  0.9147  0.5907  0.5907  0.3988
  0.3988  0.3097  0.3097  0.2867  0.2894  0.2894  0.2405  0.2405  0.1936  0.1936
  0.1417  0.1417  0.2537  0.1966  0.1966  0.2022  0.2022  0.1576  0.1576  0.1436
  0.1070  0.1070  0.0926  0.0926  0.0540  0.0420  0.0239  0.0087  0.0087  0.0020
  0.0000  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.66435831
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.47545595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15408348
  PAW double counting   =     10798.17723458   -10823.03942620
  entropy T*S    EENTRO =        -0.00667083
  eigenvalues    EBANDS =     -1612.68414498
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -247.14561079 eV

  energy without entropy =     -247.13893995  energy(sigma->0) =     -247.14227537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 539)  ---------------------------------------


    POTLOK:  cpu time      1.9923: real time      2.0044
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     51.0438: real time     51.4209
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5403: real time      4.5821
    MIXING:  cpu time      0.2768: real time      0.2782
    --------------------------------------------
      LOOP:  cpu time     57.8596: real time     58.2920

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6505683E+00  (-0.5894347E-02)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9538633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.881296      0.000000     -0.890230 electrons x Angstroem
 Tr[quadrupol]     -1392.651081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304858 eV
 added-field ion interaction         21.400864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27454E+01    rms(broyden)= 0.27454E+01
  rms(prec ) = 0.35082E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4720
  2.5055  2.4089  2.1170  2.1170  2.0186  1.3141  0.9163  0.5858  0.5858  0.3874
  0.3874  0.3385  0.3385  0.3178  0.3178  0.2985  0.3019  0.2089  0.2089  0.2205
  0.2205  0.1454  0.1454  0.1962  0.1962  0.1412  0.1412  0.1705  0.1648  0.1648
  0.1438  0.1438  0.0907  0.0907  0.0917  0.0627  0.0368  0.0368  0.0080  0.0080
  0.0027  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.54053894
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.57224560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15359459
  PAW double counting   =     10798.02521025   -10822.88753177
  entropy T*S    EENTRO =        -0.00758226
  eigenvalues    EBANDS =     -1612.81143746
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -246.49504252 eV

  energy without entropy =     -246.48746026  energy(sigma->0) =     -246.49125139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 540)  ---------------------------------------


    POTLOK:  cpu time      1.9958: real time      2.0060
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     48.0651: real time     48.4171
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4913: real time      4.5212
    MIXING:  cpu time      0.2901: real time      0.2929
    --------------------------------------------
      LOOP:  cpu time     54.8495: real time     55.2445

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1073271E+01  (-0.3743238E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.0124820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.852735      0.000000     -0.876715 electrons x Angstroem
 Tr[quadrupol]     -1391.951446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295671 eV
 added-field ion interaction         21.075961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25502E+01    rms(broyden)= 0.25502E+01
  rms(prec ) = 0.32262E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4688
  3.1312  2.3817  2.0733  2.0733  1.8522  1.2834  0.8773  0.5590  0.5590  0.4231
  0.4231  0.3378  0.3378  0.3046  0.3046  0.3046  0.3117  0.2103  0.2103  0.2286
  0.2286  0.1335  0.1335  0.0836  0.1919  0.1919  0.1718  0.1718  0.1345  0.1345
  0.1665  0.1427  0.1427  0.0949  0.0949  0.0955  0.0420  0.0420  0.0241  0.0078
  0.0078  0.0003  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.22482207
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.98332328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15275146
  PAW double counting   =     10798.11425434   -10822.97727938
  entropy T*S    EENTRO =        -0.00946442
  eigenvalues    EBANDS =     -1612.00794312
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.42177153 eV

  energy without entropy =     -245.41230711  energy(sigma->0) =     -245.41703932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 541)  ---------------------------------------


    POTLOK:  cpu time      1.9949: real time      2.0052
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.5509: real time     46.8883
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4781: real time      4.5066
    MIXING:  cpu time      0.2659: real time      0.2672
    --------------------------------------------
      LOOP:  cpu time     53.2963: real time     53.6739

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2663488E+01  (-0.2041967E+00)
 number of electron     120.0000001 magnetization 
 augmentation part        2.9098187 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.911594      0.000000     -0.904567 electrons x Angstroem
 Tr[quadrupol]     -1393.750790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.314756 eV
 added-field ion interaction         21.745522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29259E+01    rms(broyden)= 0.29259E+01
  rms(prec ) = 0.37570E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3229
  2.0907  1.9226  1.3424  0.9237  0.6135  0.4982  0.4982  0.3679  0.3679  0.2633
  0.2633  0.3426  0.1829  0.1357  0.1357  0.1575  0.1575  0.1721  0.1721  0.1939
  0.1939  0.2121  0.2121  0.2051  0.1630  0.1630  0.1618  0.1618  0.1453  0.1168
  0.1168  0.1120  0.0715  0.0365  0.0139  0.0139  0.0104  0.0029  0.0005  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.87529823
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.89518217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15416984
  PAW double counting   =     10797.07635680   -10821.93679786
  entropy T*S    EENTRO =        -0.00649174
  eigenvalues    EBANDS =     -1613.41702379
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -248.08525988 eV

  energy without entropy =     -248.07876814  energy(sigma->0) =     -248.08201401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 542)  ---------------------------------------


    POTLOK:  cpu time      1.9969: real time      2.0068
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.7686: real time     48.1208
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4268: real time      4.4531
    MIXING:  cpu time      0.2583: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time     54.4568: real time     54.8469

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1052220E+02  (-0.4961015E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4286771 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.516945      0.000000     -0.717819 electrons x Angstroem
 Tr[quadrupol]     -1384.544785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198208 eV
 added-field ion interaction         17.256150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46009E+00    rms(broyden)= 0.46006E+00
  rms(prec ) = 0.54771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3127
  2.1124  1.9207  1.3502  0.9251  0.5980  0.4801  0.4801  0.3432  0.3432  0.2757
  0.2757  0.3417  0.1987  0.1323  0.1323  0.1461  0.1461  0.1198  0.1198  0.2140
  0.2140  0.1898  0.1898  0.2032  0.1597  0.1597  0.0885  0.0885  0.1664  0.1403
  0.1403  0.1191  0.1191  0.0957  0.0520  0.0143  0.0143  0.0053  0.0009  0.0030
  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.50247440
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.95797110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13418893
  PAW double counting   =     10806.67875572   -10831.56256823
  entropy T*S    EENTRO =        -0.01225263
  eigenvalues    EBANDS =     -1609.41010058
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56306269 eV

  energy without entropy =     -237.55081006  energy(sigma->0) =     -237.55693638


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 543)  ---------------------------------------


    POTLOK:  cpu time      2.0018: real time      2.0116
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     50.4281: real time     50.7955
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3355: real time      4.3624
    MIXING:  cpu time      0.2678: real time      0.2690
    --------------------------------------------
      LOOP:  cpu time     57.0397: real time     57.4451

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1140937E+00  (-0.9026627E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5239680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.219602      0.000000     -0.577116 electrons x Angstroem
 Tr[quadrupol]     -1369.709107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128121 eV
 added-field ion interaction         13.873699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50796E-01    rms(broyden)= 0.50754E-01
  rms(prec ) = 0.60483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3313
  2.2580  1.5547  1.5547  0.9123  0.7160  0.7160  0.5615  0.5180  0.3511  0.3511
  0.2739  0.2739  0.1835  0.1835  0.1778  0.3118  0.1656  0.1656  0.1275  0.1275
  0.0803  0.2152  0.2152  0.2341  0.2190  0.1741  0.1741  0.1681  0.1681  0.1065
  0.1065  0.1472  0.1334  0.0719  0.0719  0.1104  0.0153  0.0063  0.0063  0.0031
  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.19011076
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81094.34162013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12180655
  PAW double counting   =     10803.73916418   -10828.62448484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1617.59835627
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44896895 eV

  energy without entropy =     -237.44896895  energy(sigma->0) =     -237.44896895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 544)  ---------------------------------------


    POTLOK:  cpu time      2.0006: real time      2.0108
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     48.6407: real time     48.9934
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3408: real time      4.3666
    MIXING:  cpu time      0.2785: real time      0.2805
    --------------------------------------------
      LOOP:  cpu time     55.2671: real time     55.6579

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5766071E-01  (-0.1949472E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5204585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.339694      0.000000     -0.633944 electrons x Angstroem
 Tr[quadrupol]     -1376.032138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154595 eV
 added-field ion interaction         15.239821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49058E-01    rms(broyden)= 0.49056E-01
  rms(prec ) = 0.58015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3609
  1.9339  1.9339  1.6334  1.6334  0.7910  0.7152  0.7152  0.5183  0.3503  0.3503
  0.2887  0.2887  0.3772  0.3772  0.1802  0.1721  0.1721  0.1703  0.1703  0.2857
  0.1766  0.1766  0.2045  0.2045  0.0734  0.1720  0.1720  0.1939  0.1654  0.1654
  0.0925  0.0925  0.1488  0.1334  0.0739  0.0739  0.1105  0.0106  0.0059  0.0059
  0.0066  0.0005  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.52975882
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.23049262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12453823
  PAW double counting   =     10804.58234652   -10829.46574724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.99612276
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39130824 eV

  energy without entropy =     -237.39130824  energy(sigma->0) =     -237.39130824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 545)  ---------------------------------------


    POTLOK:  cpu time      2.0031: real time      2.0142
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     51.4500: real time     51.8378
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3431: real time      4.3683
    MIXING:  cpu time      0.2835: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     58.0857: real time     58.5112

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1304927E-01  (-0.3439674E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.385694      0.000000     -0.655711 electrons x Angstroem
 Tr[quadrupol]     -1375.617193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165393 eV
 added-field ion interaction         15.763094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46263E-01    rms(broyden)= 0.46263E-01
  rms(prec ) = 0.55372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3772
  2.2743  1.8476  1.8476  1.3214  0.7989  0.7989  0.7637  0.7637  0.4921  0.3866
  0.3866  0.3382  0.3382  0.2718  0.2718  0.2240  0.2240  0.1784  0.1557  0.1557
  0.1835  0.1835  0.2710  0.2048  0.2048  0.0705  0.1734  0.1734  0.1940  0.1632
  0.1632  0.0939  0.0939  0.1474  0.1337  0.0777  0.0777  0.1119  0.0120  0.0120
  0.0043  0.0043  0.0004  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.04223326
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.77591479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12673480
  PAW double counting   =     10802.73636087   -10827.61717102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.95491290
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37825897 eV

  energy without entropy =     -237.37825897  energy(sigma->0) =     -237.37825897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 546)  ---------------------------------------


    POTLOK:  cpu time      2.0054: real time      2.0156
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     50.7156: real time     51.0924
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3783: real time      4.4087
    MIXING:  cpu time      0.2676: real time      0.2716
    --------------------------------------------
      LOOP:  cpu time     57.3730: real time     57.7944

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1987219E-01  (-0.1098091E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5187985 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431440      0.000000     -0.677358 electrons x Angstroem
 Tr[quadrupol]     -1377.934256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176494 eV
 added-field ion interaction         16.283484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45453E-01    rms(broyden)= 0.45453E-01
  rms(prec ) = 0.54256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2909
  1.3519  1.0910  1.0834  1.0834  0.6335  0.6335  0.6078  0.4717  0.4717  0.2597
  0.2597  0.2318  0.2019  0.2019  0.2049  0.2049  0.2339  0.2339  0.1090  0.1090
  0.1977  0.1977  0.1678  0.1678  0.1795  0.1795  0.1663  0.0895  0.0895  0.1104
  0.1104  0.1093  0.1261  0.0152  0.0152  0.0138  0.0097  0.0097  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.55152264
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.92225689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13092467
  PAW double counting   =     10802.79512485   -10827.67512894
  entropy T*S    EENTRO =        -0.00003095
  eigenvalues    EBANDS =     -1611.30295296
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35838678 eV

  energy without entropy =     -237.35835584  energy(sigma->0) =     -237.35837131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 547)  ---------------------------------------


    POTLOK:  cpu time      2.0020: real time      2.0140
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time     50.6900: real time     51.0930
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3841: real time      4.4099
    MIXING:  cpu time      0.2563: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time     57.3425: real time     57.7847

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5249782E-02  (-0.4878399E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4990040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464991      0.000000     -0.693235 electrons x Angstroem
 Tr[quadrupol]     -1378.214928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184864 eV
 added-field ion interaction         16.665143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54500E-01    rms(broyden)= 0.54499E-01
  rms(prec ) = 0.70286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2842
  1.3558  1.0643  1.0643  1.0554  0.6318  0.6318  0.5434  0.5434  0.4896  0.2402
  0.2402  0.2301  0.2301  0.1892  0.2117  0.2117  0.2257  0.2257  0.1098  0.1098
  0.1980  0.1980  0.1619  0.1619  0.1765  0.1765  0.1678  0.1040  0.1040  0.1279
  0.1168  0.1045  0.1045  0.0627  0.0288  0.0152  0.0134  0.0088  0.0088  0.0046
  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92481135
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.94498845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13825013
  PAW double counting   =     10801.57501768   -10826.45294877
  entropy T*S    EENTRO =        -0.00447047
  eigenvalues    EBANDS =     -1610.66371884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36363656 eV

  energy without entropy =     -237.35916609  energy(sigma->0) =     -237.36140133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 548)  ---------------------------------------


    POTLOK:  cpu time      2.0015: real time      2.0126
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     51.8839: real time     52.2696
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3758: real time      4.4069
    MIXING:  cpu time      0.2690: real time      0.2706
    --------------------------------------------
      LOOP:  cpu time     58.5368: real time     58.9663

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.8171950E-02  (-0.4444181E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4967789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472511      0.000000     -0.696793 electrons x Angstroem
 Tr[quadrupol]     -1378.435404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186767 eV
 added-field ion interaction         16.750690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70034E-01    rms(broyden)= 0.70034E-01
  rms(prec ) = 0.85363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2773
  1.3626  1.0716  1.0446  1.0446  0.5820  0.6022  0.6022  0.4325  0.4325  0.2385
  0.2385  0.2310  0.2310  0.2075  0.2075  0.2030  0.2271  0.2271  0.1678  0.1678
  0.0798  0.0798  0.1981  0.1981  0.1656  0.1656  0.1773  0.1773  0.1700  0.0922
  0.0922  0.1356  0.1077  0.1077  0.1117  0.0163  0.0163  0.0162  0.0075  0.0075
  0.0015  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.00845556
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.21651907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13876204
  PAW double counting   =     10801.49201185   -10826.36964775
  entropy T*S    EENTRO =        -0.00557836
  eigenvalues    EBANDS =     -1610.48370359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37180851 eV

  energy without entropy =     -237.36623015  energy(sigma->0) =     -237.36901933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 549)  ---------------------------------------


    POTLOK:  cpu time      2.0013: real time      2.0140
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.4382: real time     47.7856
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3931: real time      4.4182
    MIXING:  cpu time      0.2772: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     54.1162: real time     54.5028

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1053827E-02  (-0.2435146E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4969897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471112      0.000000     -0.696131 electrons x Angstroem
 Tr[quadrupol]     -1378.495287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186412 eV
 added-field ion interaction         16.734772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68679E-01    rms(broyden)= 0.68679E-01
  rms(prec ) = 0.84013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3216
  1.7592  1.3428  1.0692  1.0692  1.0024  1.0024  0.6209  0.4818  0.4818  0.3856
  0.3856  0.2986  0.2317  0.2317  0.2023  0.1931  0.1931  0.2238  0.2238  0.1949
  0.1949  0.2027  0.2027  0.1784  0.1784  0.1658  0.1231  0.1231  0.1283  0.1283
  0.1192  0.0808  0.0808  0.0673  0.0673  0.0710  0.0710  0.0225  0.0127  0.0056
  0.0056  0.0019  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99289305
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.28948639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13871013
  PAW double counting   =     10801.48672107   -10826.36431780
  entropy T*S    EENTRO =        -0.00550215
  eigenvalues    EBANDS =     -1610.39418340
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37075469 eV

  energy without entropy =     -237.36525253  energy(sigma->0) =     -237.36800361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 550)  ---------------------------------------


    POTLOK:  cpu time      2.0005: real time      2.0110
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     45.0218: real time     45.4206
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4158: real time      4.4451
    MIXING:  cpu time      0.2880: real time      0.2896
    --------------------------------------------
      LOOP:  cpu time     51.7328: real time     52.1730

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.9098217E-02  (-0.1236041E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913411 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476595      0.000000     -0.698726 electrons x Angstroem
 Tr[quadrupol]     -1378.986337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187804 eV
 added-field ion interaction         16.797147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10827E+00    rms(broyden)= 0.10827E+00
  rms(prec ) = 0.12598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3235
  1.9779  1.3125  1.0436  1.0436  0.9261  0.9261  0.6388  0.5493  0.5493  0.3830
  0.3528  0.3528  0.2332  0.2332  0.2323  0.2323  0.1606  0.1606  0.2157  0.2157
  0.2352  0.2352  0.0868  0.0868  0.1900  0.1900  0.1607  0.1607  0.1699  0.1084
  0.1084  0.1331  0.1331  0.1260  0.1260  0.0793  0.0793  0.0282  0.0282  0.0125
  0.0025  0.0025  0.0070  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.05387595
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.84426334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13916303
  PAW double counting   =     10801.48069010   -10826.35803895
  entropy T*S    EENTRO =        -0.00699625
  eigenvalues    EBANDS =     -1609.90869425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37985290 eV

  energy without entropy =     -237.37285665  energy(sigma->0) =     -237.37635477


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 551)  ---------------------------------------


    POTLOK:  cpu time      1.9992: real time      2.0125
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.6875: real time     45.0712
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4182: real time      4.4460
    MIXING:  cpu time      0.2664: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time     51.3773: real time     51.8033

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1339171E-02  (-0.2120670E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4908507 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.477904      0.000000     -0.699345 electrons x Angstroem
 Tr[quadrupol]     -1379.012851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188137 eV
 added-field ion interaction         16.812040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11215E+00    rms(broyden)= 0.11215E+00
  rms(prec ) = 0.13025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3098
  1.2787  1.2787  1.1209  0.9068  0.9068  0.6386  0.6386  0.5772  0.5772  0.2824
  0.2824  0.3678  0.2429  0.2429  0.1864  0.1513  0.1342  0.1342  0.1414  0.1414
  0.0812  0.1891  0.1891  0.2135  0.2135  0.1812  0.1666  0.1666  0.0578  0.0578
  0.1324  0.1324  0.1074  0.1074  0.1098  0.0424  0.0047  0.0047  0.0010  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.06843561
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.83047169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13914078
  PAW double counting   =     10801.56845384   -10826.44589361
  entropy T*S    EENTRO =        -0.00708787
  eigenvalues    EBANDS =     -1609.93817995
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38119207 eV

  energy without entropy =     -237.37410421  energy(sigma->0) =     -237.37764814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 552)  ---------------------------------------


    POTLOK:  cpu time      2.0013: real time      2.0174
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     49.1208: real time     49.4754
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.4231: real time      4.4485
    MIXING:  cpu time      0.2656: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time     55.8166: real time     56.2141

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1457149E+00  (-0.7280837E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4269746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.519082      0.000000     -0.718831 electrons x Angstroem
 Tr[quadrupol]     -1380.196694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198767 eV
 added-field ion interaction         17.280465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40225E+00    rms(broyden)= 0.40225E+00
  rms(prec ) = 0.49039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3109
  1.2422  1.2422  1.0775  1.0775  0.8185  0.6923  0.6923  0.5622  0.5622  0.3755
  0.3755  0.2949  0.2949  0.2018  0.1925  0.1495  0.1495  0.2651  0.1354  0.1354
  0.2057  0.2057  0.2021  0.2021  0.0913  0.1598  0.1598  0.1755  0.1434  0.1434
  0.1153  0.1153  0.1062  0.0570  0.0570  0.0412  0.0100  0.0085  0.0085  0.0008
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.52623049
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.99052829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14226594
  PAW double counting   =     10801.41247400   -10826.28919394
  entropy T*S    EENTRO =        -0.01019806
  eigenvalues    EBANDS =     -1609.38236789
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52690696 eV

  energy without entropy =     -237.51670890  energy(sigma->0) =     -237.52180793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 553)  ---------------------------------------


    POTLOK:  cpu time      2.0029: real time      2.0132
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.1705: real time     47.5223
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4278: real time      4.4537
    MIXING:  cpu time      0.2636: real time      0.2652
    --------------------------------------------
      LOOP:  cpu time     53.8710: real time     54.2606

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7967580E-01  (-0.3434381E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4488304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.503961      0.000000     -0.711675 electrons x Angstroem
 Tr[quadrupol]     -1379.680292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194830 eV
 added-field ion interaction         17.108455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31871E+00    rms(broyden)= 0.31871E+00
  rms(prec ) = 0.38029E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3077
  1.2484  1.2484  1.0753  1.0753  0.8274  0.6885  0.6885  0.5529  0.5529  0.3751
  0.3751  0.2496  0.2888  0.2888  0.1918  0.1918  0.2771  0.1255  0.1951  0.1951
  0.1252  0.1252  0.2065  0.2065  0.0639  0.1928  0.1252  0.1252  0.1605  0.1605
  0.1444  0.1444  0.0766  0.0766  0.0981  0.1085  0.0396  0.0153  0.0087  0.0087
  0.0009  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.35815798
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.58885725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14123755
  PAW double counting   =     10801.34538078   -10826.22220166
  entropy T*S    EENTRO =        -0.00940492
  eigenvalues    EBANDS =     -1609.53595444
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44723115 eV

  energy without entropy =     -237.43782623  energy(sigma->0) =     -237.44252869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 554)  ---------------------------------------


    POTLOK:  cpu time      2.0025: real time      2.0124
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     47.1634: real time     47.5293
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4167: real time      4.4449
    MIXING:  cpu time      0.2774: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time     53.8663: real time     54.2718

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.5474047E-01  (-0.5950107E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4860879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.487902      0.000000     -0.704076 electrons x Angstroem
 Tr[quadrupol]     -1378.777413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190691 eV
 added-field ion interaction         16.925770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14355E+00    rms(broyden)= 0.14355E+00
  rms(prec ) = 0.16547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3446
  1.7179  1.7179  1.1152  1.1152  0.7631  0.7631  0.7163  0.7163  0.4237  0.4237
  0.4100  0.4072  0.4072  0.4166  0.2894  0.2894  0.2121  0.2949  0.1641  0.1641
  0.1495  0.1495  0.1259  0.0757  0.0757  0.2180  0.1341  0.1341  0.1508  0.1508
  0.1715  0.1543  0.1543  0.1402  0.1402  0.1049  0.0176  0.0176  0.0101  0.0101
  0.0026  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.17961120
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.46511568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13763972
  PAW double counting   =     10801.42886746   -10826.30645538
  entropy T*S    EENTRO =        -0.00753138
  eigenvalues    EBANDS =     -1610.42391743
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39249068 eV

  energy without entropy =     -237.38495930  energy(sigma->0) =     -237.38872499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 555)  ---------------------------------------


    POTLOK:  cpu time      2.0087: real time      2.0235
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.6435: real time     46.0041
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4180: real time      4.4487
    MIXING:  cpu time      0.2830: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     52.3594: real time     52.7674

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1993455E-01  (-0.2461122E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4669345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.495144      0.000000     -0.707503 electrons x Angstroem
 Tr[quadrupol]     -1379.300788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192552 eV
 added-field ion interaction         17.008150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23983E+00    rms(broyden)= 0.23983E+00
  rms(prec ) = 0.28132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3714
  1.9244  1.9244  1.1348  1.1348  0.8287  0.8287  0.8507  0.8507  0.5312  0.5312
  0.4418  0.3945  0.3945  0.3409  0.3409  0.2913  0.2913  0.3122  0.2473  0.2473
  0.1791  0.1497  0.1497  0.1106  0.0994  0.0994  0.2018  0.2018  0.1107  0.1107
  0.1612  0.1612  0.1442  0.1442  0.1400  0.1400  0.1086  0.0410  0.0173  0.0173
  0.0043  0.0043  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.26013031
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.82241090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13666856
  PAW double counting   =     10801.29828863   -10826.17534600
  entropy T*S    EENTRO =        -0.00954431
  eigenvalues    EBANDS =     -1610.16462233
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41242523 eV

  energy without entropy =     -237.40288092  energy(sigma->0) =     -237.40765308


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 556)  ---------------------------------------


    POTLOK:  cpu time      2.0037: real time      2.0152
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.7023: real time     50.2824
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4184: real time      4.4459
    MIXING:  cpu time      0.2710: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time     56.4019: real time     57.0222

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5981799E-02  (-0.3109351E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4611744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.496806      0.000000     -0.708289 electrons x Angstroem
 Tr[quadrupol]     -1379.396647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192980 eV
 added-field ion interaction         17.027052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26538E+00    rms(broyden)= 0.26538E+00
  rms(prec ) = 0.31332E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3738
  2.1147  2.1147  1.1388  1.1047  1.1047  0.7306  0.7306  0.5449  0.4385  0.4385
  0.4154  0.4154  0.3207  0.3207  0.2462  0.1624  0.1624  0.1526  0.1526  0.2242
  0.2242  0.2068  0.1698  0.1698  0.1549  0.1549  0.1348  0.1348  0.1332  0.0713
  0.1033  0.0752  0.0596  0.0596  0.0451  0.0103  0.0053  0.0005  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.27860430
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.82710308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13628394
  PAW double counting   =     10801.25315112   -10826.13014287
  entropy T*S    EENTRO =        -0.00935346
  eigenvalues    EBANDS =     -1610.18425779
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41840703 eV

  energy without entropy =     -237.40905357  energy(sigma->0) =     -237.41373030


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 557)  ---------------------------------------


    POTLOK:  cpu time      2.0062: real time      2.0162
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.3740: real time     45.7013
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.5320: real time      4.5573
    MIXING:  cpu time      0.2594: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time     52.1780: real time     52.5418

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2855181E-01  (-0.5232057E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.483536      0.000000     -0.702010 electrons x Angstroem
 Tr[quadrupol]     -1379.228726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189574 eV
 added-field ion interaction         16.876099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12172E+00    rms(broyden)= 0.12171E+00
  rms(prec ) = 0.14093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3900
  1.9568  1.7372  1.7372  1.1179  1.1179  0.7915  0.7915  0.7489  0.7489  0.3903
  0.3903  0.3699  0.3699  0.3523  0.3523  0.2641  0.1612  0.1612  0.1413  0.1413
  0.2067  0.2067  0.2115  0.1824  0.1824  0.1551  0.1551  0.1431  0.1431  0.1391
  0.0622  0.0556  0.0525  0.0525  0.0775  0.1005  0.0109  0.0065  0.0004  0.0022
  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13105832
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.75787688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13572358
  PAW double counting   =     10801.17082141   -10826.04774941
  entropy T*S    EENTRO =        -0.00733166
  eigenvalues    EBANDS =     -1610.07891138
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38985522 eV

  energy without entropy =     -237.38252356  energy(sigma->0) =     -237.38618939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 558)  ---------------------------------------


    POTLOK:  cpu time      2.0015: real time      2.0127
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     44.7681: real time     45.0963
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4208: real time      4.4473
    MIXING:  cpu time      0.2692: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time     51.4668: real time     51.8342

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2558119E-01  (-0.2903814E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4640627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.496954      0.000000     -0.708360 electrons x Angstroem
 Tr[quadrupol]     -1379.665790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193019 eV
 added-field ion interaction         17.028746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24555E+00    rms(broyden)= 0.24555E+00
  rms(prec ) = 0.29166E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4203
  2.0999  1.8288  1.8288  1.2301  1.2301  1.1013  1.1013  0.8077  0.8077  0.5517
  0.5517  0.3600  0.3600  0.3154  0.2746  0.2746  0.2224  0.1495  0.1495  0.1204
  0.1843  0.1843  0.2124  0.2124  0.1871  0.1871  0.1397  0.1397  0.1515  0.1515
  0.1382  0.1041  0.0536  0.0534  0.0534  0.0767  0.0275  0.0123  0.0070  0.0070
  0.0000  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.28026023
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.30232758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13831694
  PAW double counting   =     10801.19152955   -10826.06844048
  entropy T*S    EENTRO =        -0.00978378
  eigenvalues    EBANDS =     -1609.70940210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41543641 eV

  energy without entropy =     -237.40565263  energy(sigma->0) =     -237.41054452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 559)  ---------------------------------------


    POTLOK:  cpu time      2.0007: real time      2.0139
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     48.6609: real time     49.0048
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4247: real time      4.4512
    MIXING:  cpu time      0.2769: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     55.3695: real time     55.7546

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1151080E-01  (-0.3817637E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4580197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.500900      0.000000     -0.710227 electrons x Angstroem
 Tr[quadrupol]     -1379.800315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194038 eV
 added-field ion interaction         17.073633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27335E+00    rms(broyden)= 0.27335E+00
  rms(prec ) = 0.32592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4240
  2.0247  1.8432  1.8432  1.3339  1.3339  1.0990  1.0990  0.7642  0.7642  0.5728
  0.5728  0.4249  0.4249  0.3108  0.3108  0.3104  0.3567  0.1680  0.1680  0.1301
  0.1301  0.2499  0.1079  0.1079  0.2031  0.2031  0.1737  0.1737  0.1504  0.1504
  0.1453  0.1453  0.1385  0.0759  0.0759  0.0751  0.0389  0.0089  0.0089  0.0050
  0.0050  0.0023  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.32412822
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.46213332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13905993
  PAW double counting   =     10801.24917266   -10826.12615479
  entropy T*S    EENTRO =        -0.00910171
  eigenvalues    EBANDS =     -1609.60632901
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42694721 eV

  energy without entropy =     -237.41784551  energy(sigma->0) =     -237.42239636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 560)  ---------------------------------------


    POTLOK:  cpu time      2.0047: real time      2.0176
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     41.1900: real time     41.4865
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.4204: real time      4.4462
    MIXING:  cpu time      0.2891: real time      0.2904
    --------------------------------------------
      LOOP:  cpu time     47.9102: real time     48.2467

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.3071041E-02  (-0.4593728E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4596824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.500938      0.000000     -0.710245 electrons x Angstroem
 Tr[quadrupol]     -1379.784334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194047 eV
 added-field ion interaction         17.074059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26372E+00    rms(broyden)= 0.26372E+00
  rms(prec ) = 0.31487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  2.0523  1.9642  1.9642  1.2655  1.2655  1.1076  1.1076  0.7994  0.7994  0.5936
  0.5936  0.4292  0.4292  0.4029  0.4029  0.3247  0.3247  0.3230  0.2186  0.2971
  0.2807  0.1411  0.1411  0.2150  0.2150  0.1247  0.1247  0.1895  0.1566  0.1566
  0.1419  0.1519  0.1066  0.1066  0.0963  0.0514  0.0514  0.0500  0.0500  0.0083
  0.0047  0.0047  0.0023  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.32454475
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.39346399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13887689
  PAW double counting   =     10801.33816314   -10826.21540329
  entropy T*S    EENTRO =        -0.00922964
  eigenvalues    EBANDS =     -1609.67177484
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42387617 eV

  energy without entropy =     -237.41464653  energy(sigma->0) =     -237.41926135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 561)  ---------------------------------------


    POTLOK:  cpu time      2.0057: real time      2.0162
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     44.2730: real time     44.5870
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4243: real time      4.4510
    MIXING:  cpu time      0.2664: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time     50.9775: real time     51.3304

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3042601E-01  (-0.2493421E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.487268      0.000000     -0.703776 electrons x Angstroem
 Tr[quadrupol]     -1379.236182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190529 eV
 added-field ion interaction         16.918561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11990E+00    rms(broyden)= 0.11990E+00
  rms(prec ) = 0.13894E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  2.5024  1.8788  1.8788  1.3065  1.3065  1.1163  1.1163  0.7932  0.7932  0.6267
  0.6267  0.6150  0.6150  0.4768  0.4351  0.3107  0.3107  0.2611  0.2611  0.2655
  0.1227  0.1227  0.1944  0.1395  0.1395  0.1762  0.1438  0.1315  0.1315  0.0901
  0.0901  0.0593  0.0593  0.0436  0.0110  0.0089  0.0073  0.0073  0.0005  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.17256488
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.94686460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13867977
  PAW double counting   =     10801.07726961   -10825.95429272
  entropy T*S    EENTRO =        -0.00746937
  eigenvalues    EBANDS =     -1609.93774854
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39345016 eV

  energy without entropy =     -237.38598079  energy(sigma->0) =     -237.38971547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 562)  ---------------------------------------


    POTLOK:  cpu time      2.0043: real time      2.0147
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.9579: real time     46.2935
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3863: real time      4.4122
    MIXING:  cpu time      0.2648: real time      0.2662
    --------------------------------------------
      LOOP:  cpu time     52.6197: real time     52.9930

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2052102E-01  (-0.2749389E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4987101 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471381      0.000000     -0.696258 electrons x Angstroem
 Tr[quadrupol]     -1378.498780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186480 eV
 added-field ion interaction         16.737838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57257E-01    rms(broyden)= 0.57255E-01
  rms(prec ) = 0.72865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  2.6819  2.1426  1.6568  1.6568  1.3380  1.3380  1.0327  1.0327  0.9833  0.7953
  0.7953  0.6616  0.6616  0.5928  0.5928  0.3612  0.3612  0.2407  0.2606  0.2606
  0.1464  0.1464  0.1522  0.1522  0.1860  0.1860  0.0818  0.0725  0.0725  0.1375
  0.1375  0.1260  0.0892  0.0892  0.0390  0.0119  0.0119  0.0045  0.0045  0.0005
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99589019
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.09531180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13839568
  PAW double counting   =     10801.07810447   -10825.95543609
  entropy T*S    EENTRO =        -0.00461535
  eigenvalues    EBANDS =     -1610.59436704
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37292914 eV

  energy without entropy =     -237.36831379  energy(sigma->0) =     -237.37062146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 563)  ---------------------------------------


    POTLOK:  cpu time      2.0013: real time      2.0120
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     47.6856: real time     48.0824
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3835: real time      4.4149
    MIXING:  cpu time      0.2663: real time      0.2679
    --------------------------------------------
      LOOP:  cpu time     54.3431: real time     54.7835

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1354671E-01  (-0.3541578E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5016562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459919      0.000000     -0.690835 electrons x Angstroem
 Tr[quadrupol]     -1378.576768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183586 eV
 added-field ion interaction         16.607450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44044E-01    rms(broyden)= 0.44044E-01
  rms(prec ) = 0.57316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  2.7158  2.4687  1.7551  1.7551  1.3724  1.3724  1.1140  1.0583  1.0583  0.8414
  0.8414  0.7961  0.6632  0.5841  0.5841  0.3695  0.3695  0.2829  0.2829  0.2988
  0.2988  0.1339  0.1339  0.1153  0.2030  0.1793  0.1793  0.1655  0.1019  0.1019
  0.1230  0.0871  0.0871  0.0561  0.0315  0.0315  0.0260  0.0115  0.0074  0.0069
  0.0004  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86839649
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.89346877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13960275
  PAW double counting   =     10801.60990327   -10826.48784124
  entropy T*S    EENTRO =        -0.00451175
  eigenvalues    EBANDS =     -1610.65587398
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35938243 eV

  energy without entropy =     -237.35487068  energy(sigma->0) =     -237.35712656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 564)  ---------------------------------------


    POTLOK:  cpu time      1.9990: real time      2.0107
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     50.3493: real time     50.7183
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3887: real time      4.4169
    MIXING:  cpu time      0.2779: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time     57.0211: real time     57.4319

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3241688E-02  (-0.3478425E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5071877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456202      0.000000     -0.689076 electrons x Angstroem
 Tr[quadrupol]     -1378.576083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182653 eV
 added-field ion interaction         16.565163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21835E-01    rms(broyden)= 0.21834E-01
  rms(prec ) = 0.29535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5375
  2.8763  2.2788  1.7228  1.7228  1.2637  1.2637  1.2485  1.0835  1.0835  0.8130
  0.8130  0.7936  0.6504  0.5864  0.5864  0.5452  0.5452  0.3804  0.3062  0.3062
  0.3178  0.2381  0.1919  0.1935  0.1687  0.1558  0.1558  0.0897  0.0897  0.0784
  0.1092  0.1092  0.0847  0.0847  0.0459  0.0459  0.0430  0.0088  0.0088  0.0084
  0.0131  0.0008  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82704284
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.85554293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14058409
  PAW double counting   =     10801.73325301   -10826.61130797
  entropy T*S    EENTRO =        -0.00389890
  eigenvalues    EBANDS =     -1610.65068169
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35614075 eV

  energy without entropy =     -237.35224185  energy(sigma->0) =     -237.35419130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 565)  ---------------------------------------


    POTLOK:  cpu time      2.0025: real time      2.0131
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     47.3960: real time     47.7722
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3863: real time      4.4128
    MIXING:  cpu time      0.2853: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     54.0766: real time     54.4926

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2845999E-03  (-0.5151135E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449147      0.000000     -0.685737 electrons x Angstroem
 Tr[quadrupol]     -1378.185566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180887 eV
 added-field ion interaction         16.484910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19130E-01    rms(broyden)= 0.19130E-01
  rms(prec ) = 0.24437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  2.8770  2.2110  2.2110  2.2552  1.9322  1.2686  1.2686  1.2518  0.8819  0.8819
  0.8780  0.8780  0.7731  0.7731  0.6411  0.5402  0.5402  0.5070  0.3069  0.3069
  0.3040  0.3040  0.1930  0.1293  0.1293  0.1940  0.1940  0.1341  0.1341  0.1737
  0.1322  0.1322  0.1094  0.0814  0.0699  0.0427  0.0427  0.0417  0.0168  0.0031
  0.0031  0.0002  0.0064  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74855576
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.48773873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13956521
  PAW double counting   =     10801.62657550   -10826.50458480
  entropy T*S    EENTRO =        -0.00203269
  eigenvalues    EBANDS =     -1610.94060720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35585615 eV

  energy without entropy =     -237.35382346  energy(sigma->0) =     -237.35483980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 566)  ---------------------------------------


    POTLOK:  cpu time      2.0045: real time      2.0152
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     45.0522: real time     45.3840
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3834: real time      4.4098
    MIXING:  cpu time      0.2700: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     51.7169: real time     52.0872

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4639179E-02  (-0.2321492E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5181583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437274      0.000000     -0.680119 electrons x Angstroem
 Tr[quadrupol]     -1377.499434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177935 eV
 added-field ion interaction         16.349850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40938E-01    rms(broyden)= 0.40938E-01
  rms(prec ) = 0.50071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  3.1858  2.6173  2.3504  2.3504  1.5949  1.5949  1.2646  1.2646  1.0618  1.0618
  0.9014  0.9014  0.7155  0.7155  0.6694  0.5028  0.5028  0.5240  0.3964  0.3964
  0.3142  0.3142  0.2133  0.2133  0.1747  0.1534  0.1534  0.1183  0.0808  0.0808
  0.0805  0.0805  0.0553  0.0252  0.0166  0.0103  0.0059  0.0035  0.0029  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61644758
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.74431999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13856112
  PAW double counting   =     10801.39290236   -10826.27118891
  entropy T*S    EENTRO =        -0.00024488
  eigenvalues    EBANDS =     -1611.55706341
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36049532 eV

  energy without entropy =     -237.36025044  energy(sigma->0) =     -237.36037288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 567)  ---------------------------------------


    POTLOK:  cpu time      2.0087: real time      2.0192
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     48.0611: real time     48.4210
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3971: real time      4.4229
    MIXING:  cpu time      0.2545: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time     54.7272: real time     55.1246

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1223647E-01  (-0.7364400E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5187446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411596      0.000000     -0.667968 electrons x Angstroem
 Tr[quadrupol]     -1376.526573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171634 eV
 added-field ion interaction         16.057746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42373E-01    rms(broyden)= 0.42373E-01
  rms(prec ) = 0.51998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  3.6475  2.6987  2.4663  2.4663  1.5353  1.5353  1.4048  1.4048  1.3507  1.0298
  1.0298  0.8856  0.8856  0.6904  0.6904  0.6583  0.6127  0.5093  0.5093  0.3694
  0.3694  0.2933  0.2933  0.2153  0.2153  0.1693  0.1407  0.1407  0.1313  0.0732
  0.0709  0.0709  0.0728  0.0728  0.0293  0.0126  0.0102  0.0102  0.0035  0.0035
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33064463
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.40764593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13718779
  PAW double counting   =     10801.38289561   -10826.26214040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.61808430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37273180 eV

  energy without entropy =     -237.37273180  energy(sigma->0) =     -237.37273180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 568)  ---------------------------------------


    POTLOK:  cpu time      2.0100: real time      2.0208
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.0037: real time     46.3344
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3327: real time      4.3584
    MIXING:  cpu time      0.2697: real time      0.2710
    --------------------------------------------
      LOOP:  cpu time     52.6225: real time     52.9911

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1577279E-01  (-0.8261229E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5194790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371666      0.000000     -0.649073 electrons x Angstroem
 Tr[quadrupol]     -1376.067174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162061 eV
 added-field ion interaction         15.603521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42388E-01    rms(broyden)= 0.42388E-01
  rms(prec ) = 0.52337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  3.6754  2.6764  2.5399  2.5399  1.7132  1.3598  1.3598  1.2763  1.2763  1.1518
  1.0359  1.0359  0.9617  0.9617  0.6815  0.6815  0.7779  0.6000  0.4896  0.4896
  0.3666  0.3666  0.2887  0.2887  0.2200  0.2200  0.1758  0.1409  0.1409  0.1327
  0.0706  0.0743  0.0743  0.0689  0.0689  0.0470  0.0138  0.0046  0.0046  0.0027
  0.0027  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88599250
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.27537721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13634428
  PAW double counting   =     10801.73339227   -10826.61376522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.31950201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38850459 eV

  energy without entropy =     -237.38850459  energy(sigma->0) =     -237.38850459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 569)  ---------------------------------------


    POTLOK:  cpu time      2.0114: real time      2.0223
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     53.5400: real time     53.9564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3478: real time      4.3790
    MIXING:  cpu time      0.2739: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     60.1803: real time     60.6406

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.4690408E-02  (-0.3701364E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.362004      0.000000     -0.644501 electrons x Angstroem
 Tr[quadrupol]     -1375.991149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159786 eV
 added-field ion interaction         15.493607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42699E-01    rms(broyden)= 0.42699E-01
  rms(prec ) = 0.52757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
  3.2568  2.7924  2.5892  2.5892  1.9292  1.5495  1.2144  1.2144  1.2460  1.2460
  1.0725  1.0725  0.7700  0.7700  0.8724  0.8724  0.7465  0.6086  0.4960  0.4960
  0.3424  0.3335  0.3335  0.2883  0.2573  0.2573  0.2206  0.1921  0.1921  0.1517
  0.1243  0.1187  0.0767  0.0767  0.0709  0.0343  0.0288  0.0095  0.0095  0.0095
  0.0051  0.0021  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.77835352
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.02709556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13675824
  PAW double counting   =     10801.75092270   -10826.63170898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.46483573
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39319500 eV

  energy without entropy =     -237.39319500  energy(sigma->0) =     -237.39319500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 570)  ---------------------------------------


    POTLOK:  cpu time      2.0087: real time      2.0225
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.5861: real time     49.9674
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3393: real time      4.3648
    MIXING:  cpu time      0.2881: real time      0.2900
    --------------------------------------------
      LOOP:  cpu time     56.2285: real time     56.6510

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6318359E-03  (-0.2573387E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5194956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.363184      0.000000     -0.645060 electrons x Angstroem
 Tr[quadrupol]     -1376.035030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160063 eV
 added-field ion interaction         15.507033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42694E-01    rms(broyden)= 0.42694E-01
  rms(prec ) = 0.52728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  3.2360  2.7844  2.4726  2.4726  2.0941  1.5687  1.1969  1.1969  1.2437  1.2437
  1.0952  1.0952  0.7654  0.7654  0.8690  0.8690  0.7470  0.6170  0.4974  0.4974
  0.3361  0.3361  0.2724  0.2724  0.2897  0.2439  0.2439  0.1982  0.1982  0.1622
  0.1232  0.0891  0.0891  0.0787  0.1088  0.0648  0.0648  0.0290  0.0290  0.0105
  0.0082  0.0015  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.79150272
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.06754060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13667541
  PAW double counting   =     10801.76128341   -10826.64205474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.43684016
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39256316 eV

  energy without entropy =     -237.39256316  energy(sigma->0) =     -237.39256316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 571)  ---------------------------------------


    POTLOK:  cpu time      2.0124: real time      2.0228
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     41.2384: real time     41.5450
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3306: real time      4.3562
    MIXING:  cpu time      0.2667: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time     47.8541: real time     48.1982

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1539140E-04  (-0.8997200E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5195075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.363223      0.000000     -0.645078 electrons x Angstroem
 Tr[quadrupol]     -1376.035778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160072 eV
 added-field ion interaction         15.507469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42693E-01    rms(broyden)= 0.42693E-01
  rms(prec ) = 0.52727E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  3.1034  2.9895  2.6010  2.4051  1.8095  1.4876  1.4876  1.3336  1.3336  1.1226
  0.9766  0.9766  0.6931  0.6931  0.8288  0.8288  0.6991  0.6211  0.4437  0.4437
  0.3709  0.1902  0.1902  0.2042  0.2042  0.1652  0.1652  0.1222  0.1222  0.1423
  0.1423  0.0430  0.0430  0.0256  0.0181  0.0173  0.0173  0.0051  0.0000  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.79192911
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.06863866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13667476
  PAW double counting   =     10801.76061480   -10826.64138491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.43615368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39254777 eV

  energy without entropy =     -237.39254777  energy(sigma->0) =     -237.39254777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 572)  ---------------------------------------


    POTLOK:  cpu time      2.0158: real time      2.0282
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     46.0420: real time     46.4089
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3618: real time      4.3902
    MIXING:  cpu time      0.2582: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time     52.6851: real time     53.0942

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1490274E-01  (-0.7469365E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5187539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397183      0.000000     -0.661148 electrons x Angstroem
 Tr[quadrupol]     -1376.587658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168147 eV
 added-field ion interaction         15.893787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42714E-01    rms(broyden)= 0.42714E-01
  rms(prec ) = 0.52399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  3.1764  3.0857  2.5680  2.4044  1.8646  1.6760  1.6760  1.3423  1.3423  1.3860
  1.0188  1.0188  1.0291  0.8203  0.8203  0.6770  0.6770  0.7002  0.6292  0.4666
  0.4666  0.3663  0.2217  0.2217  0.2011  0.2011  0.1575  0.1575  0.1454  0.1084
  0.1084  0.0798  0.0484  0.0484  0.0281  0.0173  0.0145  0.0145  0.0062  0.0005
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17017229
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.96144168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13464544
  PAW double counting   =     10801.45790580   -10826.33751961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.90581808
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37764503 eV

  energy without entropy =     -237.37764503  energy(sigma->0) =     -237.37764503


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 573)  ---------------------------------------


    POTLOK:  cpu time      2.0102: real time      2.0205
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     48.9361: real time     49.2860
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3848: real time      4.4147
    MIXING:  cpu time      0.2661: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time     55.6041: real time     55.9954

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8493214E-02  (-0.6384891E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415219      0.000000     -0.669682 electrons x Angstroem
 Tr[quadrupol]     -1377.043419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172516 eV
 added-field ion interaction         16.098954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42196E-01    rms(broyden)= 0.42196E-01
  rms(prec ) = 0.51691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  3.2184  3.1640  2.5669  2.4583  2.1155  1.8369  1.7194  1.7194  1.2342  1.2342
  1.0684  1.0684  1.0905  0.8493  0.8493  0.7500  0.5769  0.5769  0.6426  0.3906
  0.3906  0.4386  0.4386  0.4555  0.4555  0.1702  0.1702  0.1773  0.1773  0.1320
  0.1454  0.0969  0.0533  0.0374  0.0374  0.0238  0.0179  0.0164  0.0164  0.0101
  0.0005  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37097022
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.35762923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13322815
  PAW double counting   =     10801.38261440   -10826.26115262
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -1612.70159353
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36915182 eV

  energy without entropy =     -237.36915181  energy(sigma->0) =     -237.36915182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 574)  ---------------------------------------


    POTLOK:  cpu time      2.0103: real time      2.0216
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     50.1180: real time     50.4980
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3952: real time      4.4225
    MIXING:  cpu time      0.2779: real time      0.2794
    --------------------------------------------
      LOOP:  cpu time     56.8081: real time     57.2284

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2550648E-02  (-0.1195617E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5185098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421093      0.000000     -0.672462 electrons x Angstroem
 Tr[quadrupol]     -1377.531519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173951 eV
 added-field ion interaction         16.165775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41827E-01    rms(broyden)= 0.41827E-01
  rms(prec ) = 0.51317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  3.1797  3.1797  2.6042  2.3943  2.3943  1.8892  1.8892  1.8655  1.3272  1.3272
  1.1701  1.0861  1.0861  0.8688  0.8688  0.8897  0.5535  0.5535  0.6562  0.6562
  0.5761  0.4735  0.4735  0.3137  0.3137  0.3735  0.1825  0.1825  0.1799  0.1799
  0.1346  0.1471  0.0968  0.0600  0.0372  0.0372  0.0253  0.0181  0.0159  0.0159
  0.0087  0.0004  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43635676
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.65170829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13301380
  PAW double counting   =     10801.30858820   -10826.18655043
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =     -1612.47071170
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36660117 eV

  energy without entropy =     -237.36660086  energy(sigma->0) =     -237.36660102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 575)  ---------------------------------------


    POTLOK:  cpu time      2.0134: real time      2.0245
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.2951: real time     48.6768
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      4.3870: real time      4.4120
    MIXING:  cpu time      0.4698: real time      0.4724
    --------------------------------------------
      LOOP:  cpu time     55.1717: real time     55.5922

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1223944E-02  (-0.1754965E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419632      0.000000     -0.671771 electrons x Angstroem
 Tr[quadrupol]     -1377.975251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173594 eV
 added-field ion interaction         16.149160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41478E-01    rms(broyden)= 0.41478E-01
  rms(prec ) = 0.50952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  3.2951  3.2951  2.9143  2.5886  2.5886  1.9344  1.6798  1.6798  1.3318  1.3318
  1.1873  1.1873  1.0679  1.0679  0.9677  0.8568  0.8568  0.5513  0.5513  0.7133
  0.7133  0.4463  0.4463  0.4945  0.4259  0.3106  0.3106  0.1835  0.1835  0.1846
  0.1846  0.1332  0.1432  0.0957  0.0601  0.0365  0.0365  0.0254  0.0181  0.0155
  0.0155  0.0004  0.0002  0.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42009849
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81101.92870011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13374328
  PAW double counting   =     10801.39547560   -10826.27293982
  entropy T*S    EENTRO =        -0.00000118
  eigenvalues    EBANDS =     -1612.17746429
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36537723 eV

  energy without entropy =     -237.36537605  energy(sigma->0) =     -237.36537664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 576)  ---------------------------------------


    POTLOK:  cpu time      2.0587: real time      2.0753
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.6340: real time     45.9958
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3854: real time      4.4118
    MIXING:  cpu time      0.2699: real time      0.2717
    --------------------------------------------
      LOOP:  cpu time     52.3541: real time     52.7607

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3236593E-03  (-0.6791211E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415598      0.000000     -0.669862 electrons x Angstroem
 Tr[quadrupol]     -1378.215488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172609 eV
 added-field ion interaction         16.103264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41239E-01    rms(broyden)= 0.41239E-01
  rms(prec ) = 0.50723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9140
  3.4510  2.8541  2.8541  2.5867  2.5867  2.1054  2.1054  1.5928  1.5928  1.4762
  1.2567  1.2567  1.0807  0.9046  0.9046  0.8670  0.8670  0.8315  0.5651  0.5651
  0.6458  0.6458  0.5698  0.4366  0.4366  0.3592  0.2456  0.2456  0.2414  0.1450
  0.1109  0.0442  0.0442  0.0319  0.0319  0.0079  0.0079  0.0005  0.0028  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37518815
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.08671026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13463930
  PAW double counting   =     10801.40393547   -10826.28111181
  entropy T*S    EENTRO =        -0.00000073
  eigenvalues    EBANDS =     -1611.97605180
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36570089 eV

  energy without entropy =     -237.36570015  energy(sigma->0) =     -237.36570052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 577)  ---------------------------------------


    POTLOK:  cpu time      2.0166: real time      2.0267
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.9553: real time     46.2897
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3898: real time      4.4146
    MIXING:  cpu time      0.2551: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time     52.6232: real time     52.9942

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.5744898E-02  (-0.1398545E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5145471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431702      0.000000     -0.677482 electrons x Angstroem
 Tr[quadrupol]     -1378.824439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176558 eV
 added-field ion interaction         16.286458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25933E-01    rms(broyden)= 0.25933E-01
  rms(prec ) = 0.32125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9432
  3.4176  2.7687  2.7687  2.7610  2.7610  2.1420  2.1420  1.8938  1.5534  1.5534
  1.4882  1.2873  1.2873  1.0342  0.8850  0.8850  0.8715  0.8715  0.8609  0.5117
  0.5117  0.6697  0.6334  0.5518  0.4407  0.4407  0.3053  0.3053  0.3877  0.2576
  0.1307  0.1026  0.0511  0.0511  0.0336  0.0336  0.0071  0.0061  0.0061  0.0004
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.55443253
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.86006835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13421493
  PAW double counting   =     10801.19194752   -10826.06842528
  entropy T*S    EENTRO =        -0.00176445
  eigenvalues    EBANDS =     -1611.37470368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35995599 eV

  energy without entropy =     -237.35819154  energy(sigma->0) =     -237.35907376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 578)  ---------------------------------------


    POTLOK:  cpu time      2.0184: real time      2.0288
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.8296: real time     50.1926
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3772: real time      4.4048
    MIXING:  cpu time      0.2681: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     56.4998: real time     56.9021

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1765133E-03  (-0.2698744E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5130851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.429980      0.000000     -0.676667 electrons x Angstroem
 Tr[quadrupol]     -1379.175605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176134 eV
 added-field ion interaction         16.266866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20980E-01    rms(broyden)= 0.20980E-01
  rms(prec ) = 0.26402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9564
  3.5692  2.8641  2.8641  2.7188  2.7188  2.4385  1.9732  1.9732  1.6590  1.4892
  1.4892  1.3090  1.3090  1.1877  0.8033  0.8033  0.8569  0.8569  0.8830  0.8830
  0.5573  0.5573  0.4561  0.4561  0.6477  0.6477  0.5875  0.2858  0.2858  0.3650
  0.2509  0.1289  0.1122  0.0442  0.0442  0.0379  0.0314  0.0069  0.0069  0.0063
  0.0004  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.53526559
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.05932628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13475034
  PAW double counting   =     10801.26856525   -10826.14486960
  entropy T*S    EENTRO =        -0.00200090
  eigenvalues    EBANDS =     -1611.15657468
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35977948 eV

  energy without entropy =     -237.35777858  energy(sigma->0) =     -237.35877903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 579)  ---------------------------------------


    POTLOK:  cpu time      2.0175: real time      2.0282
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.7495: real time     45.0758
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3856: real time      4.4110
    MIXING:  cpu time      0.2753: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     51.4342: real time     51.7983

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3950677E-02  (-0.9078418E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5182204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409368      0.000000     -0.666914 electrons x Angstroem
 Tr[quadrupol]     -1379.317869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171093 eV
 added-field ion interaction         16.032400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40998E-01    rms(broyden)= 0.40998E-01
  rms(prec ) = 0.50277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  3.4116  3.1066  2.8990  2.8990  2.6624  2.6624  2.1069  1.9822  1.6816  1.6816
  1.6703  1.2334  1.2334  0.7959  0.7959  0.9735  0.9735  0.9402  0.9402  0.8254
  0.8254  0.5222  0.5222  0.6464  0.6464  0.4393  0.4393  0.5274  0.2861  0.2861
  0.3415  0.1350  0.3099  0.1172  0.0446  0.0424  0.0424  0.0258  0.0068  0.0068
  0.0064  0.0004  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30583994
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.87759202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13463768
  PAW double counting   =     10801.38503641   -10826.26147346
  entropy T*S    EENTRO =        -0.00001501
  eigenvalues    EBANDS =     -1611.11457449
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36373015 eV

  energy without entropy =     -237.36371514  energy(sigma->0) =     -237.36372265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 580)  ---------------------------------------


    POTLOK:  cpu time      2.0241: real time      2.0369
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     48.2873: real time     48.6878
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3931: real time      4.4181
    MIXING:  cpu time      0.2873: real time      0.2892
    --------------------------------------------
      LOOP:  cpu time     54.9982: real time     55.4385

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2021511E-02  (-0.4649041E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402541      0.000000     -0.663683 electrons x Angstroem
 Tr[quadrupol]     -1379.540332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169439 eV
 added-field ion interaction         15.954736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41247E-01    rms(broyden)= 0.41247E-01
  rms(prec ) = 0.50539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  3.4768  3.4768  2.9064  2.9064  2.6689  2.6689  2.1090  1.9469  1.7035  1.7035
  1.7101  1.2812  1.2812  1.1312  1.1312  0.8268  0.8268  0.8147  0.8147  0.8880
  0.8479  0.8479  0.5347  0.5347  0.4692  0.4692  0.5973  0.5973  0.6014  0.2977
  0.2977  0.2924  0.2924  0.1383  0.1439  0.0449  0.0393  0.0393  0.0257  0.0069
  0.0069  0.0059  0.0004  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22982974
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.05840840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13365797
  PAW double counting   =     10801.31204801   -10826.18872887
  entropy T*S    EENTRO =        -0.00000289
  eigenvalues    EBANDS =     -1610.85855803
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36575166 eV

  energy without entropy =     -237.36574877  energy(sigma->0) =     -237.36575022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 581)  ---------------------------------------


    POTLOK:  cpu time      2.0203: real time      2.0308
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     48.0121: real time     48.3850
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3862: real time      4.4133
    MIXING:  cpu time      0.2648: real time      0.2669
    --------------------------------------------
      LOOP:  cpu time     54.6907: real time     55.1032

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1751705E-03  (-0.5353662E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400938      0.000000     -0.662925 electrons x Angstroem
 Tr[quadrupol]     -1379.653456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169052 eV
 added-field ion interaction         15.936503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41329E-01    rms(broyden)= 0.41329E-01
  rms(prec ) = 0.50596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0762
  3.8381  3.1355  2.9598  2.9598  2.6230  2.6230  2.0545  1.9505  1.9505  1.5630
  1.5630  1.1708  1.1708  1.2202  1.1145  0.8618  0.8618  0.9574  0.9574  0.4910
  0.4910  0.8625  0.7582  0.7582  0.7714  0.5210  0.5210  0.5844  0.5844  0.3632
  0.1633  0.1633  0.1897  0.1897  0.0337  0.0337  0.0258  0.0038  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21198377
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.12793456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13352455
  PAW double counting   =     10801.30292404   -10826.17972422
  entropy T*S    EENTRO =        -0.00000268
  eigenvalues    EBANDS =     -1610.77110854
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36592683 eV

  energy without entropy =     -237.36592416  energy(sigma->0) =     -237.36592549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 582)  ---------------------------------------


    POTLOK:  cpu time      2.0185: real time      2.0308
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     45.0792: real time     45.4333
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3878: real time      4.4137
    MIXING:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time     51.7514: real time     52.1450

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2305436E-02  (-0.3237013E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5183785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398593      0.000000     -0.661815 electrons x Angstroem
 Tr[quadrupol]     -1380.337455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168486 eV
 added-field ion interaction         15.909822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40835E-01    rms(broyden)= 0.40835E-01
  rms(prec ) = 0.50038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0951
  3.8454  3.1481  2.9437  2.9437  2.6897  2.5684  2.0977  2.0977  1.8955  1.8094
  1.8094  1.3769  1.3769  1.1460  1.1460  0.9806  0.9806  0.9887  0.8373  0.8373
  0.7922  0.7922  0.7347  0.7347  0.4396  0.4396  0.5295  0.5295  0.5864  0.5864
  0.1674  0.1674  0.3855  0.1903  0.1903  0.0259  0.0397  0.0397  0.0049  0.0049
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18586854
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.81862746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13415915
  PAW double counting   =     10801.25358554   -10826.12965576
  entropy T*S    EENTRO =        -0.00002385
  eigenvalues    EBANDS =     -1610.05333838
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36362140 eV

  energy without entropy =     -237.36359755  energy(sigma->0) =     -237.36360948


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 583)  ---------------------------------------


    POTLOK:  cpu time      2.0239: real time      2.0376
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.9643: real time     46.2978
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.4306: real time      4.4665
    MIXING:  cpu time      0.2783: real time      0.2800
    --------------------------------------------
      LOOP:  cpu time     52.7028: real time     53.0876

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3410409E-02  (-0.4033913E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.387148      0.000000     -0.656399 electrons x Angstroem
 Tr[quadrupol]     -1380.123984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165740 eV
 added-field ion interaction         15.779633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40817E-01    rms(broyden)= 0.40817E-01
  rms(prec ) = 0.50064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0968
  3.8461  3.1511  3.0488  3.0488  2.6849  2.5295  2.2338  2.2338  2.0456  1.6309
  1.6309  1.1613  1.1613  1.3529  1.3529  0.9742  0.9742  1.0204  1.0204  0.7570
  0.7570  0.6439  0.6439  0.4261  0.4261  0.7590  0.7590  0.7763  0.7763  0.1625
  0.1625  0.5583  0.5583  0.2598  0.2598  0.1510  0.0549  0.0381  0.0209  0.0056
  0.0056  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.05842511
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.86285161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13399968
  PAW double counting   =     10801.03864890   -10825.91466449
  entropy T*S    EENTRO =        -0.00000207
  eigenvalues    EBANDS =     -1609.88499812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36703181 eV

  energy without entropy =     -237.36702973  energy(sigma->0) =     -237.36703077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 584)  ---------------------------------------


    POTLOK:  cpu time      2.0213: real time      2.0314
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.9872: real time     46.3123
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3792: real time      4.4095
    MIXING:  cpu time      0.2802: real time      0.2816
    --------------------------------------------
      LOOP:  cpu time     52.6741: real time     53.0410

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3890629E-02  (-0.5306319E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5185355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374087      0.000000     -0.650219 electrons x Angstroem
 Tr[quadrupol]     -1380.129994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162634 eV
 added-field ion interaction         15.631061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40845E-01    rms(broyden)= 0.40845E-01
  rms(prec ) = 0.50128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1328
  3.9133  3.2106  3.1349  3.1349  2.9128  2.5298  2.2615  2.2615  2.1387  1.8120
  1.6287  1.6287  1.3968  1.3968  1.1421  1.1421  1.1389  0.8075  0.8075  0.9775
  0.9775  0.5125  0.5125  0.8526  0.8526  0.8133  0.8133  0.4979  0.4979  0.6027
  0.6027  0.5949  0.4307  0.1589  0.1589  0.1760  0.1760  0.0374  0.0374  0.0211
  0.0032  0.0032  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91295965
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.80286208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13412781
  PAW double counting   =     10801.06103232   -10825.93753098
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -1609.80305988
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37092244 eV

  energy without entropy =     -237.37092236  energy(sigma->0) =     -237.37092240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 585)  ---------------------------------------


    POTLOK:  cpu time      2.0242: real time      2.0361
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     50.4333: real time     50.8158
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3801: real time      4.4055
    MIXING:  cpu time      0.2865: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     57.1307: real time     57.5522

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2763620E-02  (-0.2557959E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5185578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.361637      0.000000     -0.644327 electrons x Angstroem
 Tr[quadrupol]     -1380.336221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159700 eV
 added-field ion interaction         15.489430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40925E-01    rms(broyden)= 0.40925E-01
  rms(prec ) = 0.50185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1501
  4.2380  3.3075  3.3075  3.2052  2.9291  2.4632  2.2533  2.2533  2.1816  1.7727
  1.7727  1.7293  1.4072  1.4072  1.1533  1.1533  1.2113  0.8357  0.8357  1.1192
  0.5111  0.5111  0.9435  0.9435  0.5081  0.5081  0.8557  0.7467  0.7467  0.7247
  0.7247  0.5971  0.5971  0.1608  0.1608  0.3530  0.1840  0.1840  0.0393  0.0393
  0.0218  0.0009  0.0046  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.77426307
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.78120589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13369447
  PAW double counting   =     10801.13266031   -10826.00954628
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -1609.68796251
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37368606 eV

  energy without entropy =     -237.37368605  energy(sigma->0) =     -237.37368605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 586)  ---------------------------------------


    POTLOK:  cpu time      2.0234: real time      2.0343
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     45.6727: real time     46.0231
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      4.3768: real time      4.4031
    MIXING:  cpu time      0.2701: real time      0.2716
    --------------------------------------------
      LOOP:  cpu time     52.3496: real time     52.7387

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1408250E-02  (-0.4544382E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5185996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.355571      0.000000     -0.641457 electrons x Angstroem
 Tr[quadrupol]     -1380.412016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158280 eV
 added-field ion interaction         15.420421 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40957E-01    rms(broyden)= 0.40957E-01
  rms(prec ) = 0.50206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1945
  4.2907  3.3843  3.0839  2.9919  2.9919  2.4592  2.3687  2.3687  2.1812  2.0283
  1.5521  1.4785  1.4785  1.2344  1.2344  0.8963  0.8963  1.1965  0.4644  0.4644
  1.0268  1.0268  0.6305  0.6305  0.8108  0.7116  0.7116  0.7001  0.6343  0.5175
  0.5175  0.3654  0.1188  0.1188  0.1078  0.0397  0.0397  0.0001  0.0138  0.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.70667349
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.76854980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13355558
  PAW double counting   =     10801.18810328   -10826.06523605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1609.63405161
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37509431 eV

  energy without entropy =     -237.37509430  energy(sigma->0) =     -237.37509431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 587)  ---------------------------------------


    POTLOK:  cpu time      2.0148: real time      2.0274
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.1886: real time     47.5367
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3775: real time      4.4084
    MIXING:  cpu time      0.2558: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time     53.8431: real time     54.2367

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1160693E-01  (-0.7577553E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5178915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373876      0.000000     -0.650119 electrons x Angstroem
 Tr[quadrupol]     -1379.733523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162584 eV
 added-field ion interaction         15.628661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39517E-01    rms(broyden)= 0.39517E-01
  rms(prec ) = 0.48227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2112
  4.3711  3.3835  3.0710  3.0710  2.9708  2.4204  2.4204  2.2783  2.2783  2.1947
  1.9723  1.6232  1.6232  1.3151  1.1948  1.1948  0.8566  0.8566  1.0457  1.0457
  0.4714  0.4714  0.8690  0.8690  0.5730  0.5730  0.6954  0.6954  0.7262  0.6327
  0.4892  0.4892  0.4866  0.1107  0.1107  0.0992  0.0404  0.0404  0.0001  0.0167
  0.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91060925
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.27568063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13289232
  PAW double counting   =     10801.82325185   -10826.70047269
  entropy T*S    EENTRO =        -0.00030946
  eigenvalues    EBANDS =     -1610.31818881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36348738 eV

  energy without entropy =     -237.36317792  energy(sigma->0) =     -237.36333265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 588)  ---------------------------------------


    POTLOK:  cpu time      2.0171: real time      2.0292
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.6286: real time     45.9851
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3848: real time      4.4095
    MIXING:  cpu time      0.2695: real time      0.2708
    --------------------------------------------
      LOOP:  cpu time     52.3063: real time     52.7009

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1246761E-01  (-0.3254114E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5183593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.329233      0.000000     -0.628994 electrons x Angstroem
 Tr[quadrupol]     -1379.791958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152190 eV
 added-field ion interaction         15.120818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41593E-01    rms(broyden)= 0.41593E-01
  rms(prec ) = 0.50402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  4.3071  3.5338  3.5338  2.9776  2.9776  2.2639  2.2639  2.4345  2.3568  2.1904
  2.1277  1.6398  1.5620  1.5620  1.2401  1.2401  1.0868  1.0868  0.8075  0.8075
  1.0148  1.0148  0.4583  0.4583  0.1069  0.1069  0.0386  0.0386  0.0001  0.0151
  0.0151  0.0972  0.6166  0.6166  0.7437  0.7437  0.4656  0.4656  0.8291  0.6628
  0.6322  0.5040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.41316107
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.73857546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13234176
  PAW double counting   =     10801.84609271   -10826.72376645
  entropy T*S    EENTRO =        -0.00000040
  eigenvalues    EBANDS =     -1610.36961901
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37595499 eV

  energy without entropy =     -237.37595459  energy(sigma->0) =     -237.37595479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 589)  ---------------------------------------


    POTLOK:  cpu time      2.0186: real time      2.0290
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     46.5433: real time     46.9253
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3797: real time      4.4060
    MIXING:  cpu time      0.2765: real time      0.2779
    --------------------------------------------
      LOOP:  cpu time     53.2253: real time     53.6454

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1369717E-02  (-0.4517824E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5182989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.335772      0.000000     -0.632088 electrons x Angstroem
 Tr[quadrupol]     -1380.123174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153691 eV
 added-field ion interaction         15.195197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41910E-01    rms(broyden)= 0.41910E-01
  rms(prec ) = 0.50681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2352
  4.1348  3.8937  3.3844  3.0696  2.9205  2.3254  2.3254  2.4544  2.3151  2.3151
  2.0818  1.7968  1.5944  1.5944  0.9171  0.9171  1.3488  0.4635  0.4635  1.0430
  1.0430  1.0594  1.0594  1.0693  0.1314  0.1314  0.0432  0.0432  0.0003  0.0077
  0.0135  0.0994  0.6274  0.6274  0.4506  0.4506  0.9580  0.7051  0.7051  0.5044
  0.7894  0.6368  0.6003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.48603969
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.98896217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13207841
  PAW double counting   =     10801.78715072   -10826.66398965
  entropy T*S    EENTRO =        -0.00000087
  eigenvalues    EBANDS =     -1610.19131220
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37458527 eV

  energy without entropy =     -237.37458440  energy(sigma->0) =     -237.37458483


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 590)  ---------------------------------------


    POTLOK:  cpu time      2.0229: real time      2.0335
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.1472: real time     47.4900
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3800: real time      4.4060
    MIXING:  cpu time      0.2898: real time      0.2915
    --------------------------------------------
      LOOP:  cpu time     53.8460: real time     54.2271

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.9469477E-03  (-0.5078567E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5183863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.330560      0.000000     -0.629622 electrons x Angstroem
 Tr[quadrupol]     -1380.447427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152494 eV
 added-field ion interaction         15.135910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42029E-01    rms(broyden)= 0.42029E-01
  rms(prec ) = 0.50760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2520
  4.0932  4.0932  3.4748  3.0570  2.9001  2.2784  2.2784  2.4621  2.3579  2.3579
  2.0399  1.9663  1.5619  1.5619  1.3940  1.3940  0.4850  0.4850  0.7873  0.7873
  1.0942  1.0942  0.1359  0.1359  0.0152  0.0152  0.0006  0.0096  0.0177  0.1329
  1.1310  1.1310  1.0756  1.0756  0.6280  0.6280  0.4895  0.4895  0.8112  0.7009
  0.7009  0.5245  0.6427  0.5935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.42794952
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.04565941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13116529
  PAW double counting   =     10801.77163749   -10826.64860983
  entropy T*S    EENTRO =        -0.00000055
  eigenvalues    EBANDS =     -1610.07642552
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37553222 eV

  energy without entropy =     -237.37553167  energy(sigma->0) =     -237.37553194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 591)  ---------------------------------------


    POTLOK:  cpu time      2.0156: real time      2.0281
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.2069: real time     46.5675
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3935: real time      4.4212
    MIXING:  cpu time      0.2694: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time     52.8915: real time     53.2936

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1750394E-02  (-0.6746082E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.321964      0.000000     -0.625554 electrons x Angstroem
 Tr[quadrupol]     -1380.813659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150530 eV
 added-field ion interaction         15.038131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42118E-01    rms(broyden)= 0.42118E-01
  rms(prec ) = 0.50809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2868
  4.2960  4.2960  3.2873  2.8994  2.8097  2.7327  2.3865  2.3865  2.3877  2.0575
  2.0575  1.8996  1.6184  1.4329  1.4329  0.0467  0.0467  0.0095  0.0005  0.0025
  0.0887  0.1965  0.1965  0.4222  0.4222  0.6523  0.6523  0.7638  0.7638  1.1073
  1.1073  0.5177  0.6146  0.6146  0.9860  0.9860  0.9501  0.9501  0.7055  0.6898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.33213414
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.13977880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13077201
  PAW double counting   =     10801.82181489   -10826.69900383
  entropy T*S    EENTRO =        -0.00000018
  eigenvalues    EBANDS =     -1609.88763163
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37728261 eV

  energy without entropy =     -237.37728243  energy(sigma->0) =     -237.37728252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 592)  ---------------------------------------


    POTLOK:  cpu time      2.0154: real time      2.0261
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     41.1876: real time     41.4825
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3795: real time      4.4063
    MIXING:  cpu time      0.2584: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time     47.8473: real time     48.1814

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.6532120E-03  (-0.2338654E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.317116      0.000000     -0.623260 electrons x Angstroem
 Tr[quadrupol]     -1381.031890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149428 eV
 added-field ion interaction         14.982977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42177E-01    rms(broyden)= 0.42177E-01
  rms(prec ) = 0.50828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3070
  4.4426  4.4426  3.3101  2.9456  2.9456  2.6948  2.5376  2.2760  2.2760  2.3205
  2.0824  1.8488  1.8488  1.4971  1.4971  1.1292  1.1292  0.6597  0.6597  0.7517
  0.7517  0.4303  0.4303  0.2109  0.2109  0.0451  0.0451  0.0910  0.0003  0.0105
  0.0060  1.1364  0.9457  0.9457  0.6040  0.6040  0.5333  0.9613  0.9170  0.7265
  0.6876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.27808182
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.27977573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13111579
  PAW double counting   =     10801.84996573   -10826.72717533
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =     -1609.69455875
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37793582 eV

  energy without entropy =     -237.37793569  energy(sigma->0) =     -237.37793575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 593)  ---------------------------------------


    POTLOK:  cpu time      2.0181: real time      2.0290
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     42.9664: real time     43.2920
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3953: real time      4.4224
    MIXING:  cpu time      0.2654: real time      0.2672
    --------------------------------------------
      LOOP:  cpu time     49.6523: real time     50.0176

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2244621E-02  (-0.6008459E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5184646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304765      0.000000     -0.617415 electrons x Angstroem
 Tr[quadrupol]     -1381.326855

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146638 eV
 added-field ion interaction         14.842472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42189E-01    rms(broyden)= 0.42189E-01
  rms(prec ) = 0.50785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3455
  4.7365  4.7365  3.3514  3.2578  2.9387  2.6757  2.5407  2.4248  2.4248  2.3401
  2.0842  2.0842  1.9034  1.6016  1.6016  0.0433  0.0433  0.0041  0.0017  0.0101
  0.0833  0.2100  0.2100  0.6501  0.6501  0.4048  0.4048  1.3654  0.7699  0.7699
  1.0971  1.0971  0.5450  0.6011  0.6011  1.0210  1.0210  0.9647  0.9647  0.8478
  0.7403  0.6886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14036667
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.52432625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13203857
  PAW double counting   =     10801.90063941   -10826.77802428
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -1609.31528534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38018044 eV

  energy without entropy =     -237.38018041  energy(sigma->0) =     -237.38018043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 594)  ---------------------------------------


    POTLOK:  cpu time      2.0083: real time      2.0188
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     44.4317: real time     44.7743
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3726: real time      4.4028
    MIXING:  cpu time      0.2798: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     51.0991: real time     51.4838

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1224232E-02  (-0.9856149E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5183640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.290466      0.000000     -0.610649 electrons x Angstroem
 Tr[quadrupol]     -1381.924650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143442 eV
 added-field ion interaction         14.679823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42192E-01    rms(broyden)= 0.42192E-01
  rms(prec ) = 0.50657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3517
  5.5452  4.2887  3.3144  3.3011  2.9725  2.6698  2.6698  2.4764  2.4764  2.2538
  2.2538  2.2403  1.9165  1.4677  1.4677  1.4392  0.6384  0.6384  0.4273  0.4273
  0.0832  0.0186  0.0181  0.0057  0.0002  0.1652  0.1652  0.1723  0.7797  0.7797
  1.0556  1.0556  1.1668  1.1668  1.0476  0.4228  0.8809  0.8809  0.5518  0.5914
  0.8201  0.7313  0.6801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.98091345
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.14985054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13381937
  PAW double counting   =     10801.95146224   -10826.82909788
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =     -1608.53306210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38140468 eV

  energy without entropy =     -237.38140463  energy(sigma->0) =     -237.38140466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 595)  ---------------------------------------


    POTLOK:  cpu time      1.9908: real time      2.0016
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     46.8023: real time     47.1882
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3888: real time      4.4147
    MIXING:  cpu time      0.2878: real time      0.2892
    --------------------------------------------
      LOOP:  cpu time     53.4759: real time     53.8998

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.7968892E-03  (-0.1694110E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5182320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.285007      0.000000     -0.608066 electrons x Angstroem
 Tr[quadrupol]     -1382.326432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142231 eV
 added-field ion interaction         14.617716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42082E-01    rms(broyden)= 0.42082E-01
  rms(prec ) = 0.50447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3666
  5.9589  4.1554  3.3163  3.3163  3.0065  2.8248  2.8248  2.4859  2.4859  2.2769
  2.2769  2.2194  1.9207  1.5604  1.5604  1.4211  1.4211  0.1348  0.6021  0.6021
  0.4127  0.4127  0.0030  0.0030  0.0144  0.0144  0.1847  0.1847  0.1977  1.0750
  1.0750  0.7702  0.7702  1.0837  1.0837  0.8378  0.8378  0.5123  0.5123  0.8748
  0.8748  0.6047  0.7323  0.6874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.92001778
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.61201177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13543994
  PAW double counting   =     10802.11238716   -10826.99016180
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =     -1608.01068966
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38060779 eV

  energy without entropy =     -237.38060755  energy(sigma->0) =     -237.38060767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 596)  ---------------------------------------


    POTLOK:  cpu time      1.9849: real time      1.9949
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     45.3392: real time     45.7110
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      4.3751: real time      4.4007
    MIXING:  cpu time      0.2719: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     51.9776: real time     52.3867

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1852920E-02  (-0.2775905E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5181278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.284147      0.000000     -0.607659 electrons x Angstroem
 Tr[quadrupol]     -1382.699344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142040 eV
 added-field ion interaction         14.607937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41959E-01    rms(broyden)= 0.41959E-01
  rms(prec ) = 0.50232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4213
  5.4921  3.8341  3.6963  3.2928  3.0083  3.0083  2.7169  2.4702  2.3668  2.1835
  2.1835  2.1479  1.7131  1.7131  1.7446  0.0092  0.0138  0.0138  0.0145  0.0877
  0.2258  0.2258  1.3805  0.6194  0.6194  0.7782  0.7782  1.0506  1.0506  0.4639
  0.4639  0.8124  0.8124  1.0501  0.9659  0.9659  0.8565  0.5927  0.7489  0.6813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.91042918
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.06354608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13666815
  PAW double counting   =     10802.25827815   -10827.13605449
  entropy T*S    EENTRO =        -0.00000207
  eigenvalues    EBANDS =     -1607.54893851
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37875487 eV

  energy without entropy =     -237.37875280  energy(sigma->0) =     -237.37875383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 597)  ---------------------------------------


    POTLOK:  cpu time      1.9680: real time      1.9786
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     44.7290: real time     45.0798
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3888: real time      4.4142
    MIXING:  cpu time      0.2561: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time     51.3484: real time     51.7364

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1882824E-02  (-0.2617677E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5180403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.285858      0.000000     -0.608469 electrons x Angstroem
 Tr[quadrupol]     -1382.871679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142419 eV
 added-field ion interaction         14.627400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41868E-01    rms(broyden)= 0.41868E-01
  rms(prec ) = 0.50070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4275
  5.6247  4.1370  3.5760  3.2684  3.0425  3.0425  2.7083  2.0615  2.0615  2.4702
  2.3599  2.1943  2.0441  1.6633  1.6633  1.3731  1.3731  0.6270  0.6270  0.0424
  0.0081  0.0081  0.0147  0.1874  0.1874  0.3347  0.3347  1.1133  1.1133  0.8175
  0.8175  0.4456  0.8164  0.8164  0.9434  0.9434  0.9241  0.8135  0.7136  0.6258
  0.5890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.92951323
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.37478860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13686290
  PAW double counting   =     10802.46028118   -10827.33825504
  entropy T*S    EENTRO =        -0.00001165
  eigenvalues    EBANDS =     -1607.25488487
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37687204 eV

  energy without entropy =     -237.37686039  energy(sigma->0) =     -237.37686622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 598)  ---------------------------------------


    POTLOK:  cpu time      1.9516: real time      1.9614
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     44.7931: real time     45.1068
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3856: real time      4.4122
    MIXING:  cpu time      0.2758: real time      0.2772
    --------------------------------------------
      LOOP:  cpu time     51.4128: real time     51.7643

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.4166771E-02  (-0.1092786E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5175902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.285704      0.000000     -0.608396 electrons x Angstroem
 Tr[quadrupol]     -1383.649468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142385 eV
 added-field ion interaction         14.625650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40128E-01    rms(broyden)= 0.40128E-01
  rms(prec ) = 0.47985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4257
  5.6028  4.0303  3.5701  3.2646  3.0784  3.0784  2.7081  2.2630  2.2630  2.4821
  2.4821  2.2902  2.0230  1.6080  1.6080  1.6247  1.4193  1.1074  1.1074  0.6459
  0.6459  0.0353  0.0095  0.0095  0.0130  0.1953  0.1953  0.3359  0.3359  0.7438
  0.7438  0.8715  0.8715  0.9397  0.9397  0.9216  0.4498  0.7991  0.6436  0.6436
  0.6914  0.5867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.92779719
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.32354715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13870769
  PAW double counting   =     10802.77319451   -10827.65126238
  entropy T*S    EENTRO =        -0.00029161
  eigenvalues    EBANDS =     -1606.30171432
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37270527 eV

  energy without entropy =     -237.37241366  energy(sigma->0) =     -237.37255947


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 599)  ---------------------------------------


    POTLOK:  cpu time      1.9547: real time      1.9646
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     46.8419: real time     47.1904
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3859: real time      4.4109
    MIXING:  cpu time      0.2734: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     53.4629: real time     53.8486

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3709872E-02  (-0.1085575E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5162011 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.291620      0.000000     -0.611195 electrons x Angstroem
 Tr[quadrupol]     -1384.057164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143698 eV
 added-field ion interaction         14.692945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29670E-01    rms(broyden)= 0.29670E-01
  rms(prec ) = 0.36352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4056
  5.2429  4.1642  3.5654  3.2810  3.0516  3.0516  2.5997  2.5997  2.5515  2.3006
  2.3006  2.2461  2.0137  1.6146  1.6146  1.5588  0.2306  1.2859  0.0052  0.0052
  0.0150  1.1102  1.1102  0.0909  0.3739  0.3739  0.7976  0.7976  0.4821  0.4821
  0.3110  0.3110  0.9614  0.9614  0.9354  0.9169  0.9169  0.7762  0.7762  0.7971
  0.6079  0.5641  0.6904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.99377957
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.87563826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13974372
  PAW double counting   =     10802.87555897   -10827.75344046
  entropy T*S    EENTRO =        -0.00158412
  eigenvalues    EBANDS =     -1605.81182562
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36899540 eV

  energy without entropy =     -237.36741128  energy(sigma->0) =     -237.36820334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 600)  ---------------------------------------


    POTLOK:  cpu time      1.9548: real time      1.9656
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     46.2442: real time     46.6155
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     48.2051: real time     48.5873

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6005482E-03  (-0.1872688E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5162011 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.294337      0.000000     -0.612481 electrons x Angstroem
 Tr[quadrupol]     -1384.046870

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144304 eV
 added-field ion interaction         14.723851 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.02408056
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.91244204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14020299
  PAW double counting   =     10802.83720253   -10827.71499990
  entropy T*S    EENTRO =        -0.00179421
  eigenvalues    EBANDS =     -1605.80505558
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36839485 eV

  energy without entropy =     -237.36660064  energy(sigma->0) =     -237.36749775


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -64.2298       2 -61.7650       3 -59.5831       4 -60.2910       5 -61.0607
       6 -62.3932       7 -64.3684       8 -58.1398       9 -63.2278      10 -57.0788
      11 -57.2669      12 -58.9695      13 -45.0549      14 -47.1177      15 -45.8015
      16 -43.6150      17 -48.4416      18 -41.1343      19 -44.2990      20 -42.1089
      21 -41.3780      22 -48.6344      23 -46.4032      24 -42.9399      25 -75.9641
      26 -76.8393      27 -73.8750      28 -74.6465      29 -77.7088      30 -73.1715
      31 -72.5491      32 -71.7057      33 -70.8381      34 -70.7363      35 -75.3510
      36 -77.8400
 
 
 
 E-fermi :  -5.5677     XC(G=0):  -1.9823     alpha+bet : -0.9815

 Fermi energy:        -5.5676659351

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9430      2.00000
      2     -26.8251      2.00000
      3     -25.9741      2.00000
      4     -25.0995      2.00000
      5     -24.4826      2.00000
      6     -23.7821      2.00000
      7     -23.0075      2.00000
      8     -22.3041      2.00000
      9     -21.6937      2.00000
     10     -20.8209      2.00000
     11     -19.9837      2.00000
     12     -19.8188      2.00000
     13     -18.7941      2.00000
     14     -18.6127      2.00000
     15     -17.6008      2.00000
     16     -16.8835      2.00000
     17     -16.2779      2.00000
     18     -15.5421      2.00000
     19     -14.7854      2.00000
     20     -14.0958      2.00000
     21     -13.4283      2.00000
     22     -13.3446      2.00000
     23     -13.1361      2.00000
     24     -13.0260      2.00000
     25     -12.8604      2.00000
     26     -12.7494      2.00000
     27     -12.6808      2.00000
     28     -12.6023      2.00000
     29     -12.1797      2.00000
     30     -11.9526      2.00000
     31     -11.9444      2.00000
     32     -11.8280      2.00000
     33     -11.5575      2.00000
     34     -11.3698      2.00000
     35     -11.0942      2.00000
     36     -11.0723      2.00000
     37     -10.6830      2.00000
     38     -10.4657      2.00000
     39     -10.4401      2.00000
     40      -9.9928      2.00000
     41      -9.7632      2.00000
     42      -9.7389      2.00000
     43      -9.2484      2.00000
     44      -8.9886      2.00000
     45      -8.9703      2.00000
     46      -8.5166      2.00000
     47      -8.2924      2.00000
     48      -8.2673      2.00000
     49      -7.8646      2.00000
     50      -7.6830      2.00000
     51      -7.6397      2.00000
     52      -7.1418      2.00000
     53      -6.8333      2.00000
     54      -6.7456      2.00000
     55      -6.1038      2.00000
     56      -5.9551      2.00000
     57      -5.9308      2.00000
     58      -5.7287      2.00000
     59      -5.6360      2.00000
     60      -5.6231      1.99991
     61      -5.5156      0.00023
     62      -5.1356      0.00000
     63      -5.1055      0.00000
     64      -4.8827      0.00000
     65      -4.8633      0.00000
     66      -4.6105      0.00000
     67      -4.5246      0.00000
     68      -4.3208      0.00000
     69      -3.9836      0.00000
     70      -3.7501      0.00000
     71      -3.6351      0.00000
     72      -3.4848      0.00000
     73      -3.4511      0.00000
     74      -3.4139      0.00000
     75      -3.3294      0.00000
     76      -3.1267      0.00000
     77      -2.8666      0.00000
     78      -2.8062      0.00000
     79      -2.6257      0.00000
     80      -2.5083      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9428      2.00000
      2     -26.8252      2.00000
      3     -25.9741      2.00000
      4     -25.0995      2.00000
      5     -24.4826      2.00000
      6     -23.7821      2.00000
      7     -23.0075      2.00000
      8     -22.3041      2.00000
      9     -21.6937      2.00000
     10     -20.8209      2.00000
     11     -19.9838      2.00000
     12     -19.8187      2.00000
     13     -18.7941      2.00000
     14     -18.6127      2.00000
     15     -17.6008      2.00000
     16     -16.8834      2.00000
     17     -16.2780      2.00000
     18     -15.5424      2.00000
     19     -14.7857      2.00000
     20     -14.0963      2.00000
     21     -13.4291      2.00000
     22     -13.3391      2.00000
     23     -13.1440      2.00000
     24     -13.0225      2.00000
     25     -12.8578      2.00000
     26     -12.7449      2.00000
     27     -12.6868      2.00000
     28     -12.6027      2.00000
     29     -12.1828      2.00000
     30     -11.9498      2.00000
     31     -11.9420      2.00000
     32     -11.8277      2.00000
     33     -11.5588      2.00000
     34     -11.3712      2.00000
     35     -11.0933      2.00000
     36     -11.0724      2.00000
     37     -10.6838      2.00000
     38     -10.4643      2.00000
     39     -10.4401      2.00000
     40      -9.9939      2.00000
     41      -9.7621      2.00000
     42      -9.7384      2.00000
     43      -9.2489      2.00000
     44      -8.9882      2.00000
     45      -8.9701      2.00000
     46      -8.5171      2.00000
     47      -8.2921      2.00000
     48      -8.2673      2.00000
     49      -7.8677      2.00000
     50      -7.6797      2.00000
     51      -7.6391      2.00000
     52      -7.1439      2.00000
     53      -6.8311      2.00000
     54      -6.7454      2.00000
     55      -6.1004      2.00000
     56      -5.9563      2.00000
     57      -5.9333      2.00000
     58      -5.7285      2.00000
     59      -5.6378      2.00000
     60      -5.6209      1.99983
     61      -5.5309      0.00937
     62      -5.1059      0.00000
     63      -5.0675      0.00000
     64      -4.9007      0.00000
     65      -4.8445      0.00000
     66      -4.5983      0.00000
     67      -4.4845      0.00000
     68      -4.3101      0.00000
     69      -4.0456      0.00000
     70      -3.9598      0.00000
     71      -3.7506      0.00000
     72      -3.7187      0.00000
     73      -3.4687      0.00000
     74      -3.3720      0.00000
     75      -3.2621      0.00000
     76      -3.0947      0.00000
     77      -2.8885      0.00000
     78      -2.8702      0.00000
     79      -2.6803      0.00000
     80      -2.5960      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.9426      2.00000
      2     -26.8255      2.00000
      3     -25.9741      2.00000
      4     -25.0995      2.00000
      5     -24.4826      2.00000
      6     -23.7821      2.00000
      7     -23.0075      2.00000
      8     -22.3041      2.00000
      9     -21.6937      2.00000
     10     -20.8209      2.00000
     11     -19.9840      2.00000
     12     -19.8184      2.00000
     13     -18.7941      2.00000
     14     -18.6127      2.00000
     15     -17.6009      2.00000
     16     -16.8832      2.00000
     17     -16.2783      2.00000
     18     -15.5429      2.00000
     19     -14.7863      2.00000
     20     -14.0970      2.00000
     21     -13.4307      2.00000
     22     -13.3289      2.00000
     23     -13.1578      2.00000
     24     -13.0166      2.00000
     25     -12.8535      2.00000
     26     -12.7377      2.00000
     27     -12.6965      2.00000
     28     -12.6034      2.00000
     29     -12.1877      2.00000
     30     -11.9454      2.00000
     31     -11.9381      2.00000
     32     -11.8272      2.00000
     33     -11.5610      2.00000
     34     -11.3734      2.00000
     35     -11.0921      2.00000
     36     -11.0725      2.00000
     37     -10.6850      2.00000
     38     -10.4619      2.00000
     39     -10.4400      2.00000
     40      -9.9956      2.00000
     41      -9.7603      2.00000
     42      -9.7377      2.00000
     43      -9.2499      2.00000
     44      -8.9876      2.00000
     45      -8.9698      2.00000
     46      -8.5181      2.00000
     47      -8.2916      2.00000
     48      -8.2673      2.00000
     49      -7.8728      2.00000
     50      -7.6743      2.00000
     51      -7.6382      2.00000
     52      -7.1473      2.00000
     53      -6.8275      2.00000
     54      -6.7451      2.00000
     55      -6.0946      2.00000
     56      -5.9582      2.00000
     57      -5.9375      2.00000
     58      -5.7283      2.00000
     59      -5.6407      2.00000
     60      -5.6174      1.99957
     61      -5.5570      0.45071
     62      -5.1044      0.00000
     63      -4.9268      0.00000
     64      -4.8637      0.00000
     65      -4.7811      0.00000
     66      -4.5814      0.00000
     67      -4.5232      0.00000
     68      -4.4957      0.00000
     69      -4.2108      0.00000
     70      -3.9551      0.00000
     71      -3.8325      0.00000
     72      -3.7514      0.00000
     73      -3.6416      0.00000
     74      -3.4043      0.00000
     75      -3.3049      0.00000
     76      -3.1260      0.00000
     77      -2.9587      0.00000
     78      -2.8822      0.00000
     79      -2.6918      0.00000
     80      -2.5208      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.9380      2.00000
      2     -26.8263      2.00000
      3     -25.9723      2.00000
      4     -25.0976      2.00000
      5     -24.4810      2.00000
      6     -23.7805      2.00000
      7     -23.0058      2.00000
      8     -22.3023      2.00000
      9     -21.6922      2.00000
     10     -20.8196      2.00000
     11     -19.9808      2.00000
     12     -19.8194      2.00000
     13     -18.7912      2.00000
     14     -18.6097      2.00000
     15     -17.5972      2.00000
     16     -16.8818      2.00000
     17     -16.2768      2.00000
     18     -15.5411      2.00000
     19     -14.7846      2.00000
     20     -14.0951      2.00000
     21     -13.4279      2.00000
     22     -13.3399      2.00000
     23     -13.1674      2.00000
     24     -13.0757      2.00000
     25     -12.8910      2.00000
     26     -12.7277      2.00000
     27     -12.7032      2.00000
     28     -12.6013      2.00000
     29     -12.1753      2.00000
     30     -11.9786      2.00000
     31     -11.9578      2.00000
     32     -11.8264      2.00000
     33     -11.5563      2.00000
     34     -11.3655      2.00000
     35     -11.1081      2.00000
     36     -11.0987      2.00000
     37     -10.6795      2.00000
     38     -10.4730      2.00000
     39     -10.4669      2.00000
     40      -9.9890      2.00000
     41      -9.7710      2.00000
     42      -9.7649      2.00000
     43      -9.2440      2.00000
     44      -9.0000      2.00000
     45      -8.9963      2.00000
     46      -8.5121      2.00000
     47      -8.3029      2.00000
     48      -8.2968      2.00000
     49      -7.8638      2.00000
     50      -7.6843      2.00000
     51      -7.6655      2.00000
     52      -7.1372      2.00000
     53      -6.8344      2.00000
     54      -6.7738      2.00000
     55      -6.1178      2.00000
     56      -5.9980      2.00000
     57      -5.9167      2.00000
     58      -5.7166      2.00000
     59      -5.6324      2.00000
     60      -5.6186      1.99969
     61      -5.4173      0.00000
     62      -5.1165      0.00000
     63      -4.9745      0.00000
     64      -4.8700      0.00000
     65      -4.7878      0.00000
     66      -4.6905      0.00000
     67      -4.3287      0.00000
     68      -4.1136      0.00000
     69      -3.8662      0.00000
     70      -3.7218      0.00000
     71      -3.4427      0.00000
     72      -3.3160      0.00000
     73      -3.1854      0.00000
     74      -3.1508      0.00000
     75      -3.1279      0.00000
     76      -2.9857      0.00000
     77      -2.9237      0.00000
     78      -2.6261      0.00000
     79      -2.5624      0.00000
     80      -2.4866      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.9379      2.00000
      2     -26.8264      2.00000
      3     -25.9723      2.00000
      4     -25.0976      2.00000
      5     -24.4810      2.00000
      6     -23.7805      2.00000
      7     -23.0058      2.00000
      8     -22.3023      2.00000
      9     -21.6922      2.00000
     10     -20.8196      2.00000
     11     -19.9809      2.00000
     12     -19.8193      2.00000
     13     -18.7911      2.00000
     14     -18.6096      2.00000
     15     -17.5975      2.00000
     16     -16.8818      2.00000
     17     -16.2768      2.00000
     18     -15.5413      2.00000
     19     -14.7847      2.00000
     20     -14.0953      2.00000
     21     -13.4282      2.00000
     22     -13.3343      2.00000
     23     -13.1716      2.00000
     24     -13.0765      2.00000
     25     -12.8908      2.00000
     26     -12.7273      2.00000
     27     -12.7025      2.00000
     28     -12.6016      2.00000
     29     -12.1750      2.00000
     30     -11.9802      2.00000
     31     -11.9566      2.00000
     32     -11.8261      2.00000
     33     -11.5570      2.00000
     34     -11.3650      2.00000
     35     -11.1100      2.00000
     36     -11.0973      2.00000
     37     -10.6787      2.00000
     38     -10.4737      2.00000
     39     -10.4672      2.00000
     40      -9.9882      2.00000
     41      -9.7717      2.00000
     42      -9.7649      2.00000
     43      -9.2430      2.00000
     44      -9.0022      2.00000
     45      -8.9950      2.00000
     46      -8.5111      2.00000
     47      -8.3036      2.00000
     48      -8.2973      2.00000
     49      -7.8641      2.00000
     50      -7.6832      2.00000
     51      -7.6663      2.00000
     52      -7.1375      2.00000
     53      -6.8340      2.00000
     54      -6.7729      2.00000
     55      -6.1177      2.00000
     56      -5.9977      2.00000
     57      -5.9177      2.00000
     58      -5.7180      2.00000
     59      -5.6323      2.00000
     60      -5.6178      1.99961
     61      -5.4383      0.00000
     62      -5.0945      0.00000
     63      -4.9868      0.00000
     64      -4.8021      0.00000
     65      -4.7697      0.00000
     66      -4.6688      0.00000
     67      -4.3111      0.00000
     68      -4.0834      0.00000
     69      -3.8653      0.00000
     70      -3.7799      0.00000
     71      -3.7095      0.00000
     72      -3.5237      0.00000
     73      -3.2915      0.00000
     74      -3.1798      0.00000
     75      -3.0818      0.00000
     76      -2.9458      0.00000
     77      -2.8876      0.00000
     78      -2.6520      0.00000
     79      -2.4872      0.00000
     80      -2.4147      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.9377      2.00000
      2     -26.8266      2.00000
      3     -25.9722      2.00000
      4     -25.0976      2.00000
      5     -24.4810      2.00000
      6     -23.7804      2.00000
      7     -23.0058      2.00000
      8     -22.3023      2.00000
      9     -21.6922      2.00000
     10     -20.8196      2.00000
     11     -19.9810      2.00000
     12     -19.8191      2.00000
     13     -18.7909      2.00000
     14     -18.6095      2.00000
     15     -17.5979      2.00000
     16     -16.8819      2.00000
     17     -16.2770      2.00000
     18     -15.5416      2.00000
     19     -14.7849      2.00000
     20     -14.0956      2.00000
     21     -13.4290      2.00000
     22     -13.3242      2.00000
     23     -13.1789      2.00000
     24     -13.0771      2.00000
     25     -12.8918      2.00000
     26     -12.7286      2.00000
     27     -12.6988      2.00000
     28     -12.6021      2.00000
     29     -12.1752      2.00000
     30     -11.9803      2.00000
     31     -11.9566      2.00000
     32     -11.8256      2.00000
     33     -11.5581      2.00000
     34     -11.3645      2.00000
     35     -11.1128      2.00000
     36     -11.0952      2.00000
     37     -10.6775      2.00000
     38     -10.4748      2.00000
     39     -10.4675      2.00000
     40      -9.9871      2.00000
     41      -9.7720      2.00000
     42      -9.7656      2.00000
     43      -9.2417      2.00000
     44      -9.0047      2.00000
     45      -8.9939      2.00000
     46      -8.5098      2.00000
     47      -8.3061      2.00000
     48      -8.2966      2.00000
     49      -7.8647      2.00000
     50      -7.6809      2.00000
     51      -7.6681      2.00000
     52      -7.1382      2.00000
     53      -6.8336      2.00000
     54      -6.7713      2.00000
     55      -6.1177      2.00000
     56      -5.9969      2.00000
     57      -5.9193      2.00000
     58      -5.7201      2.00000
     59      -5.6334      2.00000
     60      -5.6156      1.99930
     61      -5.4671      0.00000
     62      -5.0616      0.00000
     63      -5.0075      0.00000
     64      -4.7519      0.00000
     65      -4.6068      0.00000
     66      -4.5945      0.00000
     67      -4.3166      0.00000
     68      -4.2557      0.00000
     69      -3.9812      0.00000
     70      -3.8765      0.00000
     71      -3.7423      0.00000
     72      -3.5829      0.00000
     73      -3.4163      0.00000
     74      -3.2418      0.00000
     75      -3.1777      0.00000
     76      -3.0076      0.00000
     77      -2.8714      0.00000
     78      -2.7674      0.00000
     79      -2.4971      0.00000
     80      -2.4532      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.9295      2.00000
      2     -26.8286      2.00000
      3     -25.9693      2.00000
      4     -25.0946      2.00000
      5     -24.4784      2.00000
      6     -23.7778      2.00000
      7     -23.0030      2.00000
      8     -22.2995      2.00000
      9     -21.6897      2.00000
     10     -20.8174      2.00000
     11     -19.9760      2.00000
     12     -19.8204      2.00000
     13     -18.7866      2.00000
     14     -18.6048      2.00000
     15     -17.5913      2.00000
     16     -16.8791      2.00000
     17     -16.2750      2.00000
     18     -15.5395      2.00000
     19     -14.7833      2.00000
     20     -14.0940      2.00000
     21     -13.4274      2.00000
     22     -13.3368      2.00000
     23     -13.2360      2.00000
     24     -13.0981      2.00000
     25     -12.9538      2.00000
     26     -12.7425      2.00000
     27     -12.7088      2.00000
     28     -12.5996      2.00000
     29     -12.1767      2.00000
     30     -12.0152      2.00000
     31     -11.9713      2.00000
     32     -11.8237      2.00000
     33     -11.5546      2.00000
     34     -11.3673      2.00000
     35     -11.1472      2.00000
     36     -11.1142      2.00000
     37     -10.6852      2.00000
     38     -10.5039      2.00000
     39     -10.4808      2.00000
     40      -9.9928      2.00000
     41      -9.7999      2.00000
     42      -9.7810      2.00000
     43      -9.2459      2.00000
     44      -9.0364      2.00000
     45      -9.0112      2.00000
     46      -8.5152      2.00000
     47      -8.3352      2.00000
     48      -8.3177      2.00000
     49      -7.8743      2.00000
     50      -7.6998      2.00000
     51      -7.6832      2.00000
     52      -7.1333      2.00000
     53      -6.8557      2.00000
     54      -6.7980      2.00000
     55      -6.1537      2.00000
     56      -6.0268      2.00000
     57      -5.9075      2.00000
     58      -5.7130      2.00000
     59      -5.6433      2.00000
     60      -5.5954      1.95011
     61      -5.3360      0.00000
     62      -5.2732      0.00000
     63      -4.9244      0.00000
     64      -4.8643      0.00000
     65      -4.3696      0.00000
     66      -4.0749      0.00000
     67      -4.0646      0.00000
     68      -3.8175      0.00000
     69      -3.4162      0.00000
     70      -3.2947      0.00000
     71      -3.1158      0.00000
     72      -3.0438      0.00000
     73      -2.9539      0.00000
     74      -2.7430      0.00000
     75      -2.6590      0.00000
     76      -2.5534      0.00000
     77      -2.4529      0.00000
     78      -2.3927      0.00000
     79      -2.3869      0.00000
     80      -2.3497      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.9295      2.00000
      2     -26.8286      2.00000
      3     -25.9693      2.00000
      4     -25.0946      2.00000
      5     -24.4784      2.00000
      6     -23.7778      2.00000
      7     -23.0030      2.00000
      8     -22.2995      2.00000
      9     -21.6897      2.00000
     10     -20.8174      2.00000
     11     -19.9760      2.00000
     12     -19.8204      2.00000
     13     -18.7863      2.00000
     14     -18.6046      2.00000
     15     -17.5920      2.00000
     16     -16.8795      2.00000
     17     -16.2749      2.00000
     18     -15.5396      2.00000
     19     -14.7831      2.00000
     20     -14.0938      2.00000
     21     -13.4273      2.00000
     22     -13.3297      2.00000
     23     -13.2365      2.00000
     24     -13.1064      2.00000
     25     -12.9571      2.00000
     26     -12.7407      2.00000
     27     -12.7009      2.00000
     28     -12.5997      2.00000
     29     -12.1728      2.00000
     30     -12.0234      2.00000
     31     -11.9738      2.00000
     32     -11.8233      2.00000
     33     -11.5543      2.00000
     34     -11.3641      2.00000
     35     -11.1508      2.00000
     36     -11.1132      2.00000
     37     -10.6818      2.00000
     38     -10.5087      2.00000
     39     -10.4805      2.00000
     40      -9.9890      2.00000
     41      -9.8041      2.00000
     42      -9.7813      2.00000
     43      -9.2423      2.00000
     44      -9.0403      2.00000
     45      -9.0109      2.00000
     46      -8.5113      2.00000
     47      -8.3400      2.00000
     48      -8.3168      2.00000
     49      -7.8701      2.00000
     50      -7.7053      2.00000
     51      -7.6832      2.00000
     52      -7.1305      2.00000
     53      -6.8583      2.00000
     54      -6.7958      2.00000
     55      -6.1588      2.00000
     56      -6.0262      2.00000
     57      -5.9062      2.00000
     58      -5.7138      2.00000
     59      -5.6448      2.00000
     60      -5.5930      1.92623
     61      -5.3430      0.00000
     62      -5.2385      0.00000
     63      -4.9247      0.00000
     64      -4.8682      0.00000
     65      -4.3774      0.00000
     66      -4.0545      0.00000
     67      -4.0037      0.00000
     68      -3.7996      0.00000
     69      -3.3809      0.00000
     70      -3.2828      0.00000
     71      -3.1397      0.00000
     72      -3.0284      0.00000
     73      -2.9820      0.00000
     74      -2.9557      0.00000
     75      -2.7230      0.00000
     76      -2.6739      0.00000
     77      -2.5131      0.00000
     78      -2.4540      0.00000
     79      -2.4278      0.00000
     80      -2.3538      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.9295      2.00000
      2     -26.8286      2.00000
      3     -25.9693      2.00000
      4     -25.0946      2.00000
      5     -24.4784      2.00000
      6     -23.7778      2.00000
      7     -23.0030      2.00000
      8     -22.2995      2.00000
      9     -21.6897      2.00000
     10     -20.8174      2.00000
     11     -19.9761      2.00000
     12     -19.8203      2.00000
     13     -18.7857      2.00000
     14     -18.6044      2.00000
     15     -17.5930      2.00000
     16     -16.8800      2.00000
     17     -16.2748      2.00000
     18     -15.5397      2.00000
     19     -14.7828      2.00000
     20     -14.0935      2.00000
     21     -13.4269      2.00000
     22     -13.3177      2.00000
     23     -13.2373      2.00000
     24     -13.1203      2.00000
     25     -12.9626      2.00000
     26     -12.7376      2.00000
     27     -12.6886      2.00000
     28     -12.5999      2.00000
     29     -12.1663      2.00000
     30     -12.0359      2.00000
     31     -11.9788      2.00000
     32     -11.8227      2.00000
     33     -11.5537      2.00000
     34     -11.3589      2.00000
     35     -11.1562      2.00000
     36     -11.1118      2.00000
     37     -10.6762      2.00000
     38     -10.5162      2.00000
     39     -10.4804      2.00000
     40      -9.9828      2.00000
     41      -9.8105      2.00000
     42      -9.7821      2.00000
     43      -9.2365      2.00000
     44      -9.0461      2.00000
     45      -9.0107      2.00000
     46      -8.5047      2.00000
     47      -8.3476      2.00000
     48      -8.3159      2.00000
     49      -7.8628      2.00000
     50      -7.7138      2.00000
     51      -7.6841      2.00000
     52      -7.1259      2.00000
     53      -6.8623      2.00000
     54      -6.7926      2.00000
     55      -6.1670      2.00000
     56      -6.0251      2.00000
     57      -5.9041      2.00000
     58      -5.7149      2.00000
     59      -5.6472      2.00000
     60      -5.5891      1.87020
     61      -5.3457      0.00000
     62      -5.1867      0.00000
     63      -4.9235      0.00000
     64      -4.8783      0.00000
     65      -4.3981      0.00000
     66      -4.0201      0.00000
     67      -3.8008      0.00000
     68      -3.7651      0.00000
     69      -3.4587      0.00000
     70      -3.3728      0.00000
     71      -3.1977      0.00000
     72      -3.1515      0.00000
     73      -3.0302      0.00000
     74      -2.9704      0.00000
     75      -2.8223      0.00000
     76      -2.6488      0.00000
     77      -2.4802      0.00000
     78      -2.4702      0.00000
     79      -2.4525      0.00000
     80      -2.3565      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.593  14.096   0.000  -0.001   0.002  -0.000   0.004  -0.011
 14.096  18.756   0.000  -0.001   0.003  -0.000   0.005  -0.015
  0.000   0.000  -4.657   0.000   0.000   9.108  -0.000  -0.000
 -0.001  -0.001   0.000  -4.663   0.013  -0.000   9.117  -0.021
  0.002   0.003   0.000   0.013  -4.685  -0.000  -0.021   9.151
 -0.000  -0.000   9.108  -0.000  -0.000 -19.968   0.000   0.000
  0.004   0.005  -0.000   9.117  -0.021   0.000 -19.982   0.031
 -0.011  -0.015  -0.000  -0.021   9.151   0.000   0.031 -20.032
 total augmentation occupancy for first ion, spin component:           1
  8.615  -3.871   0.000  -0.478   1.084   0.000  -0.090   0.202
 -3.871   1.858   0.000   0.291  -0.666   0.000   0.055  -0.122
  0.000   0.000   1.214   0.000   0.000   0.073   0.000   0.000
 -0.478   0.291   0.000   1.418  -0.424   0.000   0.105  -0.068
  1.084  -0.666   0.000  -0.424   2.114   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.090   0.055   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.202  -0.122   0.000  -0.068   0.215   0.000  -0.010   0.025


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      4.4383: real time      4.4912
    FORLOC:  cpu time      0.4145: real time      0.4166
    FORNL :  cpu time      4.8443: real time      4.8855
    STRESS:  cpu time     25.7349: real time     25.9559
    FORCOR:  cpu time      2.1802: real time      2.1904
    FORHAR:  cpu time      0.8770: real time      0.8817
    MIXING:  cpu time      0.2920: real time      0.2939
    OFIELD:  cpu time      0.0001: real time      0.0001

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.02860

 E6    (eV) :    -1.5065
 E8    (eV) :    -0.5221
 % E8        : 25.74
    FORVDW:  cpu time      0.1361: real time      0.1371

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.44453    27.44453    27.44453
  Ewald   80264.94796 77473.56836-80797.73867    -0.00000    -0.00000 -1391.96579
  Hartree 80159.46361 79453.37735-78379.98858     0.00000    -0.00000  -392.31198
  E(xc)    -455.01464  -469.13636  -466.19408     0.00000     0.00000    -6.74022
  Local  ************************157759.33253     0.00000    -0.00000  1622.97479
  n-local  -219.65990  -166.60464  -178.15576    -0.01910     0.00211    24.90140
  augment     6.48168     6.72239     6.57566     0.00000    -0.00000     0.18426
  Kinetic  1803.58689  2100.51860  2031.51449     0.07321    -0.00373   142.45847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.32800    -2.57335    -2.08784     0.00000    -0.00000    -0.13740
  -------------------------------------------------------------------------------------
  Total       3.55870     2.41086     0.70229     0.00000     0.00000    -0.63648
  in kB       2.44073     1.65349     0.48166     0.00000     0.00000    -0.43653
  external pressure =        1.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+03 -.144E-12 -.643E+03   -.157E+03 0.709E-15 0.645E+03   0.367E+01 0.124E-20 -.134E+01   0.324E-01 -.286E-11 0.746E+00
   0.126E+03 0.166E-11 -.274E+03   -.131E+03 -.111E-14 0.277E+03   0.521E+01 -.907E-21 -.216E+01   -.178E-01 -.198E-11 0.817E+00
   0.121E+03 -.115E-12 0.102E+03   -.126E+03 0.102E-14 -.100E+03   0.522E+01 -.329E-19 -.219E+01   -.426E-01 -.329E-11 0.861E+00
   0.117E+03 -.629E-12 -.215E+02   -.122E+03 0.530E-15 0.237E+02   0.529E+01 -.408E-19 -.221E+01   0.442E-01 0.438E-11 0.809E+00
   0.125E+03 0.239E-12 -.152E+03   -.130E+03 0.260E-15 0.154E+03   0.533E+01 -.851E-19 -.221E+01   0.856E-02 0.214E-11 0.778E+00
   0.109E+03 0.496E-13 -.402E+03   -.114E+03 -.311E-15 0.405E+03   0.524E+01 0.348E-19 -.226E+01   -.193E-01 -.306E-11 0.787E+00
   0.120E+03 0.223E-12 -.716E+03   -.124E+03 0.141E-15 0.717E+03   0.352E+01 0.177E-19 -.145E+01   -.693E-01 0.102E-11 0.678E+00
   0.114E+03 -.818E-13 0.372E+03   -.120E+03 0.149E-14 -.369E+03   0.542E+01 0.339E-19 -.220E+01   0.146E+00 -.360E-11 0.552E+00
   0.119E+03 -.603E-13 -.545E+03   -.124E+03 0.303E-15 0.548E+03   0.561E+01 -.157E-19 -.229E+01   0.328E-01 0.224E-11 0.754E+00
   0.150E+03 0.203E-12 0.564E+03   -.154E+03 -.122E-14 -.561E+03   0.494E+01 0.122E-19 -.226E+01   -.782E+00 0.325E-11 0.417E+00
   0.105E+03 0.139E-11 0.469E+03   -.109E+03 0.865E-15 -.467E+03   0.474E+01 -.558E-19 -.191E+01   -.268E+00 0.221E-11 0.625E+00
   0.132E+03 0.483E-12 0.237E+03   -.137E+03 -.225E-15 -.235E+03   0.536E+01 -.454E-19 -.225E+01   -.958E-01 -.257E-11 0.695E+00
   0.296E+02 -.777E-13 -.550E+02   -.348E+02 -.462E-15 0.572E+02   0.545E+01 0.116E-19 -.249E+01   0.467E-02 -.185E-12 0.195E+00
   0.242E+02 0.687E-13 -.150E+03   -.295E+02 0.295E-15 0.152E+03   0.546E+01 0.513E-20 -.250E+01   0.183E-02 0.730E-12 0.184E+00
   0.318E+02 0.487E-12 -.855E+02   -.370E+02 -.863E-15 0.877E+02   0.545E+01 -.118E-19 -.248E+01   -.101E-02 -.382E-12 0.203E+00
   0.304E+02 0.598E-14 0.968E+01   -.355E+02 -.227E-15 -.750E+01   0.545E+01 -.910E-20 -.249E+01   -.142E-01 -.683E-12 0.208E+00
   0.468E+02 0.114E-12 -.178E+03   -.516E+02 0.168E-15 0.180E+03   0.541E+01 -.533E-20 -.248E+01   0.238E-01 -.392E-12 0.173E+00
   0.382E+02 -.172E-13 0.132E+03   -.433E+02 -.244E-15 -.130E+03   0.542E+01 -.846E-21 -.252E+01   -.138E+00 0.119E-11 0.105E+00
   0.286E+02 0.598E-14 -.218E+02   -.337E+02 -.488E-15 0.239E+02   0.545E+01 0.828E-20 -.249E+01   0.305E-02 0.216E-12 0.207E+00
   0.271E+02 -.134E-13 0.751E+02   -.323E+02 0.158E-15 -.729E+02   0.546E+01 -.638E-20 -.248E+01   0.446E-01 -.163E-12 0.179E+00
   0.291E+02 0.488E-12 0.101E+03   -.340E+02 0.602E-15 -.992E+02   0.543E+01 0.349E-20 -.249E+01   -.864E-01 0.109E-11 0.201E+00
   0.438E+02 -.956E-13 -.192E+03   -.485E+02 -.102E-14 0.194E+03   0.538E+01 -.312E-20 -.250E+01   -.575E-02 0.156E-12 0.157E+00
   0.279E+02 -.687E-13 -.115E+03   -.329E+02 -.568E-15 0.117E+03   0.545E+01 -.493E-20 -.250E+01   -.127E-01 -.332E-12 0.199E+00
   0.309E+02 0.616E-13 0.436E+02   -.361E+02 -.454E-15 -.414E+02   0.546E+01 -.107E-19 -.249E+01   -.459E-02 0.232E-12 0.174E+00
   -.139E+03 -.202E-12 -.294E+03   0.174E+03 -.297E-14 0.277E+03   -.343E+02 0.266E-18 0.176E+02   0.336E-02 -.708E-11 0.979E+00
   -.116E+03 0.362E-12 -.460E+03   0.151E+03 -.975E-15 0.443E+03   -.342E+02 -.268E-18 0.178E+02   0.409E-01 0.696E-12 0.973E+00
   -.130E+03 0.191E-12 0.194E+03   0.165E+03 -.505E-14 -.211E+03   -.343E+02 0.410E-18 0.177E+02   0.728E-01 0.117E-10 0.957E+00
   -.121E+03 0.121E-13 0.306E+02   0.156E+03 -.167E-14 -.478E+02   -.344E+02 -.234E-19 0.177E+02   -.219E-01 0.366E-11 0.977E+00
   -.108E+03 0.114E-12 -.584E+03   0.143E+03 0.313E-15 0.566E+03   -.351E+02 -.247E-18 0.179E+02   -.502E-01 -.494E-11 0.982E+00
   -.133E+03 0.264E-12 0.347E+03   0.168E+03 -.203E-14 -.364E+03   -.345E+02 -.859E-19 0.177E+02   0.254E-01 -.356E-11 0.109E+01
   -.112E+03 -.358E-12 0.505E+03   0.147E+03 0.442E-14 -.522E+03   -.345E+02 -.407E-18 0.175E+02   -.210E+00 -.591E-11 0.912E+00
   -.120E+03 -.202E-12 0.684E+03   0.155E+03 0.158E-14 -.701E+03   -.338E+02 -.159E-18 0.175E+02   0.783E-02 -.601E-11 0.521E+00
   -.172E+03 0.214E-12 0.808E+03   0.209E+03 -.364E-14 -.825E+03   -.363E+02 0.152E-18 0.185E+02   0.730E+00 -.374E-11 0.690E-01
   -.133E+03 -.740E-13 0.893E+03   0.171E+03 -.146E-14 -.910E+03   -.364E+02 -.101E-19 0.183E+02   -.290E+00 -.448E-11 -.269E+00
   -.126E+03 0.450E-11 -.125E+03   0.162E+03 -.499E-15 0.108E+03   -.345E+02 -.359E-18 0.177E+02   -.262E-01 -.567E-11 0.102E+01
   -.164E+03 -.194E-11 -.707E+03   0.199E+03 0.151E-14 0.690E+03   -.350E+02 0.267E-18 0.173E+02   -.721E-01 0.295E-12 0.883E+00
 -----------------------------------------------------------------------------------------------
   0.306E+03 0.705E-11 -.153E+03   0.000E+00 -.111E-13 -.341E-12   -.293E+03 -.666E-18 0.158E+03   -.101E+01 -.257E-10 0.198E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -65.29452      0.00000     30.89740        -0.633408      0.000000      0.409577
    -54.83960      2.37830     28.17305        -0.174311     -0.000000      0.165200
    -53.77995      0.00000     25.44870        -0.175768     -0.000000      0.177601
    -51.00141      2.37830     26.35682        -0.169410      0.000000      0.160791
    -57.61814      0.00000     27.26493        -0.170272      0.000000      0.158826
    -61.45633      0.00000     29.08117        -0.174587      0.000000      0.166620
    -62.51598      2.37830     31.80552        -0.435735      0.000000      0.336909
    -49.94176      0.00000     23.63247        -0.106099      0.000000      0.086759
    -58.67779      2.37830     29.98929        -0.185222     -0.000000      0.175646
    -46.10357      0.00000     21.81623        -0.060681      0.000000      0.153376
    -43.32503      2.37830     22.72435        -0.261032     -0.000000      0.210926
    -47.16322      2.37830     24.54058        -0.186253      0.000000      0.178957
    -58.60559      0.00000     27.73220        -0.051078     -0.000000     -0.810920
    -59.66524      2.37830     30.45655        -0.150564     -0.000000     -0.722240
    -55.82705      2.37830     28.64031        -0.013741     -0.000000     -0.828101
    -54.76740      0.00000     25.91596        -0.014173      0.000000     -0.815172
    -66.28197      0.00000     31.36466         0.273646      0.000000     -0.926061
    -47.09102      0.00000     22.28349        -0.102805     -0.000000     -0.727280
    -51.98886      2.37830     26.82408        -0.016518      0.000000     -0.817428
    -50.92921      0.00000     24.09973        -0.018408     -0.000000     -0.824615
    -44.31248      2.37830     23.19161         0.066495     -0.000000     -0.832495
    -63.50343      2.37830     32.27278         0.341120     -0.000000     -0.856608
    -62.44378      0.00000     29.54843         0.046120      0.000000     -0.819702
    -48.15067      2.37830     25.00784        -0.052512     -0.000000     -0.798772
    -60.40787      0.00000     28.58504         0.193188      0.000000      0.640959
    -57.62933      2.37830     29.49315         0.251117     -0.000000      0.653101
    -49.95295      2.37830     25.86069         0.205341     -0.000000      0.658074
    -56.56968      0.00000     26.76880         0.200048     -0.000000      0.649826
    -64.24606      0.00000     30.40127         0.167076     -0.000000      0.598764
    -52.73149      0.00000     24.95257         0.191548     -0.000000      0.655829
    -46.11476      2.37830     24.04445         0.173933      0.000000      0.633153
    -48.89330      0.00000     23.13633         0.195263     -0.000000      0.641295
    -42.27657      2.37830     22.22822         0.378645     -0.000000      0.530122
    -45.05511      0.00000     21.32010         0.196956      0.000000      0.509721
    -53.79114      2.37830     27.67692         0.184609     -0.000000      0.641359
    -61.46752      2.37830     31.30939         0.087473      0.000000      0.586005
 -----------------------------------------------------------------------------------
    total drift:                               12.046977     -0.000000     25.434514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -239.39699447 eV

  energy  without entropy=     -239.39520026  energy(sigma->0) =     -239.39609736
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.9561: real time      1.9679


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time  33820.8991: real time  34073.0903
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    33919.793
                            User time (sec):    33079.359
                          System time (sec):      840.435
                         Elapsed time (sec):    34173.059
  
                   Maximum memory used (kb):     1287196.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2933716
                          Major page faults:          107
                 Voluntary context switches:         1357
